4-[5-(methoxymethyl)-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene

• ChemBase ID: 663869
• Molecular Formular: C29H30N6O2
• Molecular Mass: 494.5875
• Monoisotopic Mass: 494.24302423
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)COC)C(=O)N1C(c2cnccc2)CCCC1
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C29H30N6O2/c1-37-19-26-24(28(36)34-15-5-4-13-25(34)21-11-7-14-30-16-21)18-32-35(26)29-31-17-22-10-6-9-20-8-2-3-12-23(20)27(22)33-29/h2-3,7-8,11-12,14,16-18,25H,4-6,9-10,13,15,19H2,1H3
• InChIKey: JEDBMQHPVMVQGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(methoxymethyl)-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl]-3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene
• IUPAC Traditional name: 4-[5-(methoxymethyl)-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene
• Synonyms: 2-(5-(methoxymethyl)-4-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}-1H-pyrazol-1-yl)-6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.297217
• LogD (pH = 7.4): 4.3648524
• Log P: 4.3658056
• Molar Refractivity: 143.2597 cm^3
• Polarizability: 54.925117 Å^3
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.88
• LOG S: -5.43
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 4