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

• ChemBase编号: 778235
• 分子式: C20H17FN4O2
• 平均质量: 364.3729832
• 单一同位素质量: 364.13355402
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)c1c(cc(cc1)F)C)CC2
• Canonical SMILES: Fc1ccc(c(c1)C)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C20H17FN4O2/c1-12-9-14(21)4-5-15(12)20(27)25-8-6-16-17(11-25)23-18(24-19(16)26)13-3-2-7-22-10-13/h2-5,7,9-10H,6,8,11H2,1H3,(H,23,24,26)
• InChIKey: HQLWRAMJEMOFGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-fluoro-2-methylbenzoyl)-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(4-fluoro-2-methylbenzoyl)-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(4-fluoro-2-methylbenzoyl)-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.951107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6486877
• LogD (pH = 7.4): 1.6398649
• Log P: 1.650537
• 摩尔折射率: 99.7777 cm^3
• 极化性: 36.437077 Å^3
• 极化表面积: 74.66 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: 1.76
• LOG S: -3.36
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2