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

• ChemBase编号: 682309
• 分子式: C20H20N6O3
• 平均质量: 392.4112
• 单一同位素质量: 392.15968853
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3ccc(C(=O)N)cc3)CC2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H20N6O3/c1-2-13-9-15(25-24-13)20(29)26-8-7-14-16(10-26)22-18(23-19(14)28)12-5-3-11(4-6-12)17(21)27/h3-6,9H,2,7-8,10H2,1H3,(H2,21,27)(H,24,25)(H,22,23,28)
• InChIKey: QYDCLYBVHJVTLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(3-ethyl-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-ethyl-2H-pyrazole-3-carbonyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• 别名: 4-{7-[(3-ethyl-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: 8.9300995
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.118543595
• LogD (pH = 7.4): 0.107439466
• Log P: 0.11881757
• 摩尔折射率: 108.5387 cm^3
• 极化性: 39.18797 Å^3
• 极化表面积: 133.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.0
• LOG S: -3.37
• 极化表面积: 137.83 Å^2
• 可自由旋转的化学键: 4