7-(5-ethoxy-2-methyl-1-benzofuran-3-carbonyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 606118
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)C)CC2)c(oc2c1cc(cc2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(c(o2)C)C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C20H21N3O4/c1-4-26-13-5-6-17-15(9-13)18(11(2)27-17)20(25)23-8-7-14-16(10-23)21-12(3)22-19(14)24/h5-6,9H,4,7-8,10H2,1-3H3,(H,21,22,24)
• InChIKey: ZNBAPWYINKZKME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-ethoxy-2-methyl-1-benzofuran-3-carbonyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(5-ethoxy-2-methyl-1-benzofuran-3-carbonyl)-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(5-ethoxy-2-methyl-1-benzofuran-3-yl)carbonyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9156578
• LogD (pH = 7.4): 0.9099864
• Log P: 0.9157331
• 摩尔折射率: 101.2091 cm^3
• 极化性: 38.647224 Å^3
• 极化表面积: 84.14 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: 1.76
• LOG S: -3.38
• 极化表面积: 88.43 Å^2
• 可自由旋转的化学键: 3