N2,N2,N4-trimethyl-N4-{[2-(methylamino)pyrimidin-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 830660
• 分子式: C17H26N8
• 平均质量: 342.44194
• 单一同位素质量: 342.22804287
• SMILES: n1c(c2c(nc1N(C)C)CCNCC2)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(c1nc(nc2c1CCNCC2)N(C)C)C
• InChI: InChI=1S/C17H26N8/c1-18-16-20-9-12(10-21-16)11-25(4)15-13-5-7-19-8-6-14(13)22-17(23-15)24(2)3/h9-10,19H,5-8,11H2,1-4H3,(H,18,20,21)
• InChIKey: RJARCVJTSCNANB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,N4-trimethyl-N4-{[2-(methylamino)pyrimidin-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2,N2,N4-trimethyl-N4-{[2-(methylamino)pyrimidin-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~,N~2~,N~4~-trimethyl-N~4~-{[2-(methylamino)pyrimidin-5-yl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.555819
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.0451927
• LogD (pH = 7.4): -0.7534787
• Log P: 1.4083155
• 摩尔折射率: 103.9905 cm^3
• 极化性: 36.975246 Å^3
• 极化表面积: 82.1 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: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -1.94
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 5