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

• ChemBase编号: 783151
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1c(O)cccc1)CC2)N(C)C
• Canonical SMILES: Oc1ccccc1C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C16H18N4O3/c1-19(2)16-17-12-9-20(8-7-10(12)14(22)18-16)15(23)11-5-3-4-6-13(11)21/h3-6,21H,7-9H2,1-2H3,(H,17,18,22)
• InChIKey: PTFZTTSRKNQLTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.111866
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9296356
• LogD (pH = 7.4): 0.8901847
• Log P: 0.96755296
• 摩尔折射率: 86.8555 cm^3
• 极化性: 31.760414 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: 0.3
• LOG S: -2.48
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2