2-(dimethylamino)-7-(4-hydroxy-3-methylbenzoyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 817186
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1cc(c(cc1)O)C)CC2)N(C)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C17H20N4O3/c1-10-8-11(4-5-14(10)22)16(24)21-7-6-12-13(9-21)18-17(20(2)3)19-15(12)23/h4-5,8,22H,6-7,9H2,1-3H3,(H,18,19,23)
• InChIKey: MXYMEJGMSHIMAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-(4-hydroxy-3-methylbenzoyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-(4-hydroxy-3-methylbenzoyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-(4-hydroxy-3-methylbenzoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.604509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.79879916
• LogD (pH = 7.4): 0.8051261
• Log P: 0.8309744
• 摩尔折射率: 91.8967 cm^3
• 极化性: 33.517086 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -1.35
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2