4-[4-(pyridin-3-yl)piperazin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 423685
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CCN(CC1)c1cnccc1
• Canonical SMILES: Nc1nc(N2CCN(CC2)c2cccnc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H23N7/c18-17-21-15-4-7-19-6-3-14(15)16(22-17)24-10-8-23(9-11-24)13-2-1-5-20-12-13/h1-2,5,12,19H,3-4,6-11H2,(H2,18,21,22)
• InChIKey: HZYFUDQOLBIUBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(pyridin-3-yl)piperazin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-[4-(pyridin-3-yl)piperazin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-(4-pyridin-3-ylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 17.574474
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8643444
• LogD (pH = 7.4): -1.1372672
• Log P: 1.0393863
• 摩尔折射率: 97.2373 cm^3
• 极化性: 35.295746 Å^3
• 极化表面积: 83.2 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: 0.23
• LOG S: -0.76
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 2