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

• ChemBase编号: 499281
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c12c(nc(nc1CN(C(=O)C(n1c(ncc1)C)C)CC2)C)N(C)C
• Canonical SMILES: O=C(C(n1ccnc1C)C)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C17H24N6O/c1-11(23-9-7-18-13(23)3)17(24)22-8-6-14-15(10-22)19-12(2)20-16(14)21(4)5/h7,9,11H,6,8,10H2,1-5H3
• InChIKey: CMTOPHRSZRITCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-methylimidazol-1-yl)propan-1-one
• 别名: N,N,2-trimethyl-7-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.03618782
• LogD (pH = 7.4): 1.0982807
• Log P: 1.3159407
• 摩尔折射率: 93.9751 cm^3
• 极化性: 34.832493 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 0.45
• LOG S: -1.98
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3