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

• ChemBase编号: 786905
• 分子式: C16H19N9
• 平均质量: 337.38236
• 单一同位素质量: 337.17634165
• SMILES: n1c(n[nH]c1CNc1nc(nc2c1CCNCC2)N)c1ccncc1
• Canonical SMILES: Nc1nc(NCc2[nH]nc(n2)c2ccncc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H19N9/c17-16-21-12-4-8-19-7-3-11(12)15(23-16)20-9-13-22-14(25-24-13)10-1-5-18-6-2-10/h1-2,5-6,19H,3-4,7-9H2,(H,22,24,25)(H3,17,20,21,23)
• InChIKey: VTWYIXKPSICPFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-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: 7.7645955
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -3.0960908
• LogD (pH = 7.4): -1.4322363
• Log P: -0.94316036
• 摩尔折射率: 108.6661 cm^3
• 极化性: 35.56935 Å^3
• 极化表面积: 130.32 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: 6
• 质子供体: 4
• Log P: 0.18
• LOG S: -2.12
• 极化表面积: 130.32 Å^2
• 可自由旋转的化学键: 4