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

• ChemBase编号: 331173
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: c12c(ncnc1CCNCC2)NCCNc1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)NCCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C16H22N6/c1-12-2-7-18-15(10-12)19-8-9-20-16-13-3-5-17-6-4-14(13)21-11-22-16/h2,7,10-11,17H,3-6,8-9H2,1H3,(H,18,19)(H,20,21,22)
• InChIKey: KKNKQWTXWURNHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(4-methylpyridin-2-yl)-N2-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}ethane-1,2-diamine
• IUPAC传统名: N1-(4-methylpyridin-2-yl)-N2-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}ethane-1,2-diamine
• 别名: N-(4-methylpyridin-2-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: 19.886599
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.3427877
• LogD (pH = 7.4): -1.1791539
• Log P: 1.1983986
• 摩尔折射率: 91.445 cm^3
• 极化性: 32.96338 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: 1.25
• LOG S: -1.44
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 5