N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase ID: 699838
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c12c(ncnc2COc2c(C1)cccc2)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H19N5O2/c1-24-9-14-7-13(22-23-14)8-19-18-15-6-12-4-2-3-5-17(12)25-10-16(15)20-11-21-18/h2-5,7,11H,6,8-10H2,1H3,(H,22,23)(H,19,20,21)
• InChIKey: ALPNSGPOOWBZHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.779533
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7822859
• LogD (pH = 7.4): 1.7895881
• Log P: 1.7896999
• Molar Refractivity: 96.6848 cm^3
• Polarizability: 35.439747 Å^3
• Polar Surface Area: 84.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.58
• LOG S: -4.12
• Polar Surface Area: 84.95 Å^2
• Rotatable Bonds: 5