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

• ChemBase编号: 512430
• 分子式: C21H18FN3O2
• 平均质量: 363.3849232
• 单一同位素质量: 363.13830505
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)c1c(cc(cc1)F)C)CC2
• Canonical SMILES: Fc1ccc(c(c1)C)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C21H18FN3O2/c1-13-11-15(22)7-8-16(13)21(27)25-10-9-17-18(12-25)23-19(24-20(17)26)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,23,24,26)
• InChIKey: CEYWKZYKVBOZAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-fluoro-2-methylbenzoyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(4-fluoro-2-methylbenzoyl)-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(4-fluoro-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: 9.006041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.868088
• LogD (pH = 7.4): 2.8588073
• Log P: 2.8682094
• 摩尔折射率: 101.9346 cm^3
• 极化性: 37.306515 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.28
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2