7-(2-ethylpyrimidine-5-carbonyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 570110
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)c1cnc(nc1)CC)CC2
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C20H19N5O2/c1-2-17-21-10-14(11-22-17)20(27)25-9-8-15-16(12-25)23-18(24-19(15)26)13-6-4-3-5-7-13/h3-7,10-11H,2,8-9,12H2,1H3,(H,23,24,26)
• InChIKey: VBTIZGMSSDQKOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-ethylpyrimidine-5-carbonyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(2-ethylpyrimidine-5-carbonyl)-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(2-ethylpyrimidin-5-yl)carbonyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4810939
• LogD (pH = 7.4): 1.4715291
• Log P: 1.4812309
• 摩尔折射率: 102.5926 cm^3
• 极化性: 37.70483 Å^3
• 极化表面积: 87.55 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: 1
• Log P: 0.96
• LOG S: -2.65
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 3