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

• ChemBase编号: 827598
• 分子式: C20H20N6O3
• 平均质量: 392.4112
• 单一同位素质量: 392.15968853
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(C(=O)c1cn(nc1)CC)CC2
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H20N6O3/c1-2-26-10-14(9-22-26)20(29)25-8-7-15-16(11-25)23-18(24-19(15)28)13-5-3-12(4-6-13)17(21)27/h3-6,9-10H,2,7-8,11H2,1H3,(H2,21,27)(H,23,24,28)
• InChIKey: AOSRZFJHWMPGQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(1-ethyl-1H-pyrazole-4-carbonyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC传统名: 4-[7-(1-ethylpyrazole-4-carbonyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• 别名: 4-{7-[(1-ethyl-1H-pyrazol-4-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: 8.996565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.15274252
• LogD (pH = 7.4): -0.16221222
• Log P: -0.15260555
• 摩尔折射率: 119.4074 cm^3
• 极化性: 39.186077 Å^3
• 极化表面积: 122.68 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: 2
• Log P: 0.01
• LOG S: -3.38
• 极化表面积: 126.97 Å^2
• 可自由旋转的化学键: 4