1-[2-(dimethylamino)-4-[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 414699
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(c1nc(nc2c1CCN(C2)C(=O)C)N(C)C)C
• InChI: InChI=1S/C18H26N8O/c1-12(27)26-7-6-14-15(11-26)22-18(24(3)4)23-16(14)25(5)10-13-8-20-17(19-2)21-9-13/h8-9H,6-7,10-11H2,1-5H3,(H,19,20,21)
• InChIKey: XHHNDNIIPQTOJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~2~,N~2~,N~4~-trimethyl-N~4~-{[2-(methylamino)pyrimidin-5-yl]methyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.555819
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.27881336
• LogD (pH = 7.4): 0.76923513
• Log P: 0.7812451
• 摩尔折射率: 108.857 cm^3
• 极化性: 38.674885 Å^3
• 极化表面积: 90.38 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: 1
• Log P: 1.27
• LOG S: -2.99
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 5