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

• ChemBase编号: 698087
• 分子式: C19H19FN6O2
• 平均质量: 382.3915632
• 单一同位素质量: 382.1553521
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)N(C)C)CC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C19H19FN6O2/c1-25(2)19-22-15-10-26(7-6-13(15)17(27)23-19)18(28)14-9-21-24-16(14)11-4-3-5-12(20)8-11/h3-5,8-9H,6-7,10H2,1-2H3,(H,21,24)(H,22,23,27)
• InChIKey: FJXAJYKPHMRPOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.993119
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0727441
• LogD (pH = 7.4): 1.0909209
• Log P: 1.10108
• 摩尔折射率: 103.5426 cm^3
• 极化性: 38.568726 Å^3
• 极化表面积: 93.69 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: 0.45
• LOG S: -2.37
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3