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

• ChemBase编号: 570350
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.594995
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9196252
• LogD (pH = 7.4): -0.4177123
• Log P: 1.7603594
• 摩尔折射率: 116.7394 cm^3
• 极化性: 38.413876 Å^3
• 极化表面积: 93.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.45
• LOG S: -1.98
• 极化表面积: 93.68 Å^2
• 可自由旋转的化学键: 5