7-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 769452
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)C(=O)N1Cc2c(c(=O)[nH]c(n2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)C(=O)N1CCc2c(C1)nc([nH]c2=O)C)C
• InChI: InChI=1S/C20H20FN5O2/c1-11-18(12(2)26(24-11)15-6-4-14(21)5-7-15)20(28)25-9-8-16-17(10-25)22-13(3)23-19(16)27/h4-7H,8-10H2,1-3H3,(H,22,23,27)
• InChIKey: ZDTQXOLZQDLRBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]carbonyl}-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9170931
• LogD (pH = 7.4): 0.9116145
• Log P: 0.91736364
• 摩尔折射率: 104.3258 cm^3
• 极化性: 38.43739 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 1.69
• LOG S: -3.42
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2