N-(3,5-dimethylphenyl)-4-oxo-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase编号: 840099
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)Nc1cc(cc(c1)C)C)CC2
• Canonical SMILES: Cc1cc(cc(c1)C)NC(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C21H21N5O2/c1-13-9-14(2)11-15(10-13)23-21(28)26-8-6-16-18(12-26)24-19(25-20(16)27)17-5-3-4-7-22-17/h3-5,7,9-11H,6,8,12H2,1-2H3,(H,23,28)(H,24,25,27)
• InChIKey: HGVLAUPIRVQVPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.691418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.459758
• LogD (pH = 7.4): 2.4414952
• Log P: 2.4606314
• 摩尔折射率: 108.6918 cm^3
• 极化性: 39.851765 Å^3
• 极化表面积: 86.69 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: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.05
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2