N-(dimethyl-1,2-oxazol-4-yl)-4-oxo-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase编号: 561925
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)Nc1c(onc1C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)Nc1c(C)noc1C
• InChI: InChI=1S/C19H19N5O3/c1-11-16(12(2)27-23-11)21-19(26)24-9-8-14-15(10-24)20-17(22-18(14)25)13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,21,26)(H,20,22,25)
• InChIKey: IXSIJYYNIDJLTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-4-oxo-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-4-oxo-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• 别名: N-(3,5-dimethylisoxazol-4-yl)-4-oxo-2-phenyl-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxamide

理论计算性质

JChem

• Acid pKa: 8.99723
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.96094984
• LogD (pH = 7.4): 0.9514759
• Log P: 0.9610876
• 摩尔折射率: 102.3215 cm^3
• 极化性: 36.77447 Å^3
• 极化表面积: 99.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.07
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 2