7-[2-chloro-5-(trifluoromethyl)benzoyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 421551
• 分子式: C16H13ClF3N3O2
• 平均质量: 371.7415296
• 单一同位素质量: 371.06483901
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1cc(C(F)(F)F)ccc1Cl)CC2
• Canonical SMILES: Clc1ccc(cc1C(=O)N1CCc2c(C1)nc([nH]c2=O)C)C(F)(F)F
• InChI: InChI=1S/C16H13ClF3N3O2/c1-8-21-13-7-23(5-4-10(13)14(24)22-8)15(25)11-6-9(16(18,19)20)2-3-12(11)17/h2-3,6H,4-5,7H2,1H3,(H,21,22,24)
• InChIKey: JZHHGCOVTAUCCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.972159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8396748
• LogD (pH = 7.4): 1.8296511
• Log P: 1.8398049
• 摩尔折射率: 86.785 cm^3
• 极化性: 31.336718 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: 2.64
• LOG S: -4.17
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 1