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

• ChemBase编号: 528638
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)NC(c1nc2c([nH]1)cccc2)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NC(c1nc2c([nH]1)cccc2)C)N(C)C
• InChI: InChI=1S/C20H25N7O/c1-12(18-22-15-7-5-6-8-16(15)23-18)21-19-14-9-10-27(13(2)28)11-17(14)24-20(25-19)26(3)4/h5-8,12H,9-11H2,1-4H3,(H,22,23)(H,21,24,25)
• InChIKey: ATUKWBUOWVRPAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.403644
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2119026
• LogD (pH = 7.4): 1.8312812
• Log P: 1.8461145
• 摩尔折射率: 110.5495 cm^3
• 极化性: 41.767773 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.89
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4