4-[7-(3-methyl-1H-pyrazole-5-carbonyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide

• ChemBase编号: 342459
• 分子式: C19H18N6O3
• 平均质量: 378.38462
• 单一同位素质量: 378.14403847
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3ccc(C(=O)N)cc3)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H18N6O3/c1-10-8-14(24-23-10)19(28)25-7-6-13-15(9-25)21-17(22-18(13)27)12-4-2-11(3-5-12)16(20)26/h2-5,8H,6-7,9H2,1H3,(H2,20,26)(H,23,24)(H,21,22,27)
• InChIKey: TUTBCBXMZFHKQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(3-methyl-1H-pyrazole-5-carbonyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC传统名: 4-[7-(5-methyl-2H-pyrazole-3-carbonyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• 别名: 4-{7-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-4-oxo-3,4,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-yl}benzamide

理论计算性质

JChem

• Acid pKa: 8.938471
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5820245
• LogD (pH = 7.4): -0.59285915
• Log P: -0.58171827
• 摩尔折射率: 103.9118 cm^3
• 极化性: 37.357628 Å^3
• 极化表面积: 133.54 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: 5
• 质子供体: 3
• Log P: -0.53
• LOG S: -2.82
• 极化表面积: 137.83 Å^2
• 可自由旋转的化学键: 3