7-(1H-imidazole-2-carbonyl)-N,N-dimethyl-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 510927
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)c1ncc[nH]1)CC2)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1ncc[nH]1)c1ccccc1)C
• InChI: InChI=1S/C19H20N6O/c1-24(2)18-14-8-11-25(19(26)17-20-9-10-21-17)12-15(14)22-16(23-18)13-6-4-3-5-7-13/h3-7,9-10H,8,11-12H2,1-2H3,(H,20,21)
• InChIKey: WQRSYENANVHKDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.814469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5941985
• LogD (pH = 7.4): 2.628909
• Log P: 2.6309888
• 摩尔折射率: 111.5793 cm^3
• 极化性: 37.673965 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: 1.18
• LOG S: -2.75
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3