7-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 738129
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1cc(C#CC(O)(C)C)ccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C20H21N3O3/c1-13-21-17-12-23(10-8-16(17)18(24)22-13)19(25)15-6-4-5-14(11-15)7-9-20(2,3)26/h4-6,11,26H,8,10,12H2,1-3H3,(H,21,22,24)
• InChIKey: YAEYRIYCWLUCIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.222146
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7614822
• LogD (pH = 7.4): 0.7558107
• Log P: 0.76155764
• 摩尔折射率: 97.5113 cm^3
• 极化性: 36.863304 Å^3
• 极化表面积: 82.0 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: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.8
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3