7-[2-(3-chlorophenyl)-2-hydroxyacetyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 581930
• 分子式: C16H16ClN3O3
• 平均质量: 333.76954
• 单一同位素质量: 333.08801907
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)C(c1cc(Cl)ccc1)O)CC2
• Canonical SMILES: Clc1cccc(c1)C(C(=O)N1CCc2c(C1)nc([nH]c2=O)C)O
• InChI: InChI=1S/C16H16ClN3O3/c1-9-18-13-8-20(6-5-12(13)15(22)19-9)16(23)14(21)10-3-2-4-11(17)7-10/h2-4,7,14,21H,5-6,8H2,1H3,(H,18,19,22)
• InChIKey: RAJAZRHEMNCBHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.221852
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22688825
• LogD (pH = 7.4): 0.22121195
• Log P: 0.22696331
• 摩尔折射率: 86.2009 cm^3
• 极化性: 32.738274 Å^3
• 极化表面积: 82.0 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: 1.44
• LOG S: -2.86
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2