N4-methyl-N4-(quinolin-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 864308
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(nc(nc2c1CCNCC2)N)N(Cc1cc2c(nc1)cccc2)C
• Canonical SMILES: Nc1nc(N(Cc2cnc3c(c2)cccc3)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H22N6/c1-25(12-13-10-14-4-2-3-5-16(14)22-11-13)18-15-6-8-21-9-7-17(15)23-19(20)24-18/h2-5,10-11,21H,6-9,12H2,1H3,(H2,20,23,24)
• InChIKey: WIVPFCSDIHSWTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N4-(quinolin-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-methyl-N4-(quinolin-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-methyl-N~4~-(quinolin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.576075
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.240996
• LogD (pH = 7.4): 0.22925645
• Log P: 2.4009466
• 摩尔折射率: 101.3795 cm^3
• 极化性: 38.73016 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -2.37
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3