N4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 513257
• 分子式: C18H20FN7
• 平均质量: 353.3967032
• 单一同位素质量: 353.1764219
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C18H20FN7/c19-13-3-1-11(2-4-13)16-12(10-23-26-16)9-22-17-14-5-7-21-8-6-15(14)24-18(20)25-17/h1-4,10,21H,5-9H2,(H,23,26)(H3,20,22,24,25)
• InChIKey: INJAEKZBKNCRFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.499379
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.5912863
• LogD (pH = 7.4): -0.09003013
• Log P: 2.087988
• 摩尔折射率: 101.8914 cm^3
• 极化性: 37.658863 Å^3
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.72
• LOG S: -2.24
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 4