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

• ChemBase编号: 768872
• 分子式: C18H16FN5O2
• 平均质量: 353.3503432
• 单一同位素质量: 353.128803
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)C)CC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C18H16FN5O2/c1-10-21-15-9-24(6-5-13(15)17(25)22-10)18(26)14-8-20-23-16(14)11-3-2-4-12(19)7-11/h2-4,7-8H,5-6,9H2,1H3,(H,20,23)(H,21,22,25)
• InChIKey: LWRKTIRZVNZZFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{[3-(3-fluorophenyl)-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: 9.2007475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8377716
• LogD (pH = 7.4): 0.83179843
• Log P: 0.83787334
• 摩尔折射率: 94.6745 cm^3
• 极化性: 35.58363 Å^3
• 极化表面积: 90.45 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: 0.55
• LOG S: -2.25
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2