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

• ChemBase编号: 740426
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)c1c(c(O)ccc1)C)CC2
• Canonical SMILES: O=C(c1cccc(c1C)O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C21H19N3O3/c1-13-15(8-5-9-18(13)25)21(27)24-11-10-16-17(12-24)22-19(23-20(16)26)14-6-3-2-4-7-14/h2-9,25H,10-12H2,1H3,(H,22,23,26)
• InChIKey: CJRSKYPIRIDHHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.819396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4217474
• LogD (pH = 7.4): 2.406837
• Log P: 2.4219422
• 摩尔折射率: 103.6991 cm^3
• 极化性: 38.244144 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: 2.27
• LOG S: -3.19
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2