N1-(5-methylpyridin-2-yl)-N3-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}propane-1,3-diamine

• ChemBase编号: 841259
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c12c(ncnc1CCNCC2)NCCCNc1ncc(cc1)C
• Canonical SMILES: Cc1ccc(nc1)NCCCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H24N6/c1-13-3-4-16(21-11-13)19-7-2-8-20-17-14-5-9-18-10-6-15(14)22-12-23-17/h3-4,11-12,18H,2,5-10H2,1H3,(H,19,21)(H,20,22,23)
• InChIKey: ZYNOLQLJMOWXIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(5-methylpyridin-2-yl)-N3-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}propane-1,3-diamine
• IUPAC传统名: N1-(5-methylpyridin-2-yl)-N3-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}propane-1,3-diamine
• 别名: N-(5-methylpyridin-2-yl)-N'-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)propane-1,3-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.1455407
• LogD (pH = 7.4): -0.97248316
• Log P: 1.2583584
• 摩尔折射率: 96.3104 cm^3
• 极化性: 34.80586 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.65
• LOG S: -1.88
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 6