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

• ChemBase编号: 403165
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: c12c(ncnc1CCNCC2)NCCCNc1cnccc1
• Canonical SMILES: C(CNc1cccnc1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C16H22N6/c1-3-13(11-18-6-1)19-7-2-8-20-16-14-4-9-17-10-5-15(14)21-12-22-16/h1,3,6,11-12,17,19H,2,4-5,7-10H2,(H,20,21,22)
• InChIKey: ZLYREQZGNUFXQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(pyridin-3-yl)-N3-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}propane-1,3-diamine
• IUPAC传统名: N1-(pyridin-3-yl)-N3-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}propane-1,3-diamine
• 别名: N-pyridin-3-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): -3.343347
• LogD (pH = 7.4): -1.9397389
• Log P: 0.15047939
• 摩尔折射率: 90.9557 cm^3
• 极化性: 33.0419 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: -0.25
• LOG S: -0.15
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 6