7-[2-(1H-imidazol-2-yl)benzoyl]-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 514373
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c12c(ncnc1CN(C(=O)c1c(c3ncc[nH]3)cccc1)CC2)N(C)C
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C19H20N6O/c1-24(2)18-15-7-10-25(11-16(15)22-12-23-18)19(26)14-6-4-3-5-13(14)17-20-8-9-21-17/h3-6,8-9,12H,7,10-11H2,1-2H3,(H,20,21)
• InChIKey: UAYQDWDUMJDGTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(1H-imidazol-2-yl)benzoyl]-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-[2-(1H-imidazol-2-yl)benzoyl]-N,N-dimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[2-(1H-imidazol-2-yl)benzoyl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.354159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2159997
• LogD (pH = 7.4): 1.783162
• Log P: 1.802363
• 摩尔折射率: 111.7926 cm^3
• 极化性: 37.656853 Å^3
• 极化表面积: 78.01 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: 1
• Log P: -0.2
• LOG S: -2.88
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3