N1-(pyridin-3-yl)-N2-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}ethane-1,2-diamine

• ChemBase编号: 485971
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: c12c(ncnc1CCNCC2)NCCNc1cnccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCCNc1cccnc1
• InChI: InChI=1S/C15H20N6/c1-2-12(10-17-5-1)18-8-9-19-15-13-3-6-16-7-4-14(13)20-11-21-15/h1-2,5,10-11,16,18H,3-4,6-9H2,(H,19,20,21)
• InChIKey: PSHPJLHLGYESAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(pyridin-3-yl)-N2-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}ethane-1,2-diamine
• IUPAC传统名: N1-(pyridin-3-yl)-N2-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}ethane-1,2-diamine
• 别名: N-pyridin-3-yl-N'-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 19.890388
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.3704002
• LogD (pH = 7.4): -1.998407
• Log P: 0.09051965
• 摩尔折射率: 86.0903 cm^3
• 极化性: 31.200504 Å^3
• 极化表面积: 74.76 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: -0.65
• LOG S: 0.29
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 5