N4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 570350
• Molecular Formular: C19H23N7
• Molecular Mass: 349.43282
• Monoisotopic Mass: 349.20149377
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1c(Cn2nccc2)cccc1
• Canonical SMILES: Nc1nc(NCc2ccccc2Cn2cccn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H23N7/c20-19-24-17-7-10-21-9-6-16(17)18(25-19)22-12-14-4-1-2-5-15(14)13-26-11-3-8-23-26/h1-5,8,11,21H,6-7,9-10,12-13H2,(H3,20,22,24,25)
• InChIKey: VFCSLHWJMHZAHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-[2-(1H-pyrazol-1-ylmethyl)benzyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.594995
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.9196252
• LogD (pH = 7.4): -0.4177123
• Log P: 1.7603594
• Molar Refractivity: 116.7394 cm^3
• Polarizability: 38.413876 Å^3
• Polar Surface Area: 93.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.45
• LOG S: -1.98
• Polar Surface Area: 93.68 Å^2
• Rotatable Bonds: 5