4-[4-(pyridin-4-yl)piperidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 375850
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CCC(CC1)c1ccncc1
• Canonical SMILES: Nc1nc(N2CCC(CC2)c2ccncc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H24N6/c19-18-22-16-4-10-21-9-3-15(16)17(23-18)24-11-5-14(6-12-24)13-1-7-20-8-2-13/h1-2,7-8,14,21H,3-6,9-12H2,(H2,19,22,23)
• InChIKey: CVPHEBSXJPBCKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(pyridin-4-yl)piperidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-[4-(pyridin-4-yl)piperidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-(4-pyridin-4-ylpiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 17.577864
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3458953
• LogD (pH = 7.4): -0.60540915
• Log P: 1.5723356
• 摩尔折射率: 97.4743 cm^3
• 极化性: 35.915077 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.91
• LOG S: -0.04
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2