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

• ChemBase编号: 313855
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)Nc1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C20H28N6O/c1-13-7-6-9-21-17(13)11-14(2)22-19-16-8-10-26(15(3)27)12-18(16)23-20(24-19)25(4)5/h6-7,9,14H,8,10-12H2,1-5H3,(H,22,23,24)
• InChIKey: VVZISWSYILIVII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.400002
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.90063035
• LogD (pH = 7.4): 1.9219922
• Log P: 1.9487343
• 摩尔折射率: 109.2984 cm^3
• 极化性: 40.089924 Å^3
• 极化表面积: 74.25 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: 1
• Log P: 2.75
• LOG S: -2.94
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5