N4-[3-(pyridin-2-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 497737
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCCc1ncccc1
• Canonical SMILES: Nc1nc(NCCCc2ccccn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H22N6/c17-16-21-14-7-11-18-10-6-13(14)15(22-16)20-9-3-5-12-4-1-2-8-19-12/h1-2,4,8,18H,3,5-7,9-11H2,(H3,17,20,21,22)
• InChIKey: WQAVAUIJPYQKRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[3-(pyridin-2-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[3-(pyridin-2-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-(3-pyridin-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.601036
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.0330567
• LogD (pH = 7.4): -1.1890787
• Log P: 0.99749964
• 摩尔折射率: 89.9987 cm^3
• 极化性: 32.963737 Å^3
• 极化表面积: 88.75 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: 1.31
• LOG S: -0.19
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 5