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

• ChemBase编号: 422639
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c12c(nc(nc1CN(C(=O)Cc1c(nc(nc1C)N)C)CC2)C)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)C)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C18H25N7O/c1-10-14(11(2)21-18(19)20-10)8-16(26)25-7-6-13-15(9-25)22-12(3)23-17(13)24(4)5/h6-9H2,1-5H3,(H2,19,20,21)
• InChIKey: ORVZPOQGSPVHEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.97319
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5342538
• LogD (pH = 7.4): 0.8941193
• Log P: 0.899849
• 摩尔折射率: 102.9057 cm^3
• 极化性: 37.298046 Å^3
• 极化表面积: 101.13 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: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.19
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 3