1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 691120
• Molecular Formular: C19H28N6
• Molecular Mass: 340.46582
• Monoisotopic Mass: 340.23754493
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: Cc1nc(N2CCC(CC2)CCn2cccn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H28N6/c1-15-22-18-4-10-20-9-3-17(18)19(23-15)24-12-5-16(6-13-24)7-14-25-11-2-8-21-25/h2,8,11,16,20H,3-7,9-10,12-14H2,1H3
• InChIKey: IIKXELROXJGLNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 2-methyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1258501
• LogD (pH = 7.4): 0.10977231
• Log P: 2.2356093
• Molar Refractivity: 112.744 cm^3
• Polarizability: 37.929726 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -1.54
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4