2-(3,4-difluorophenyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 648930
• 分子式: C13H11F2N3O
• 平均质量: 263.2427464
• 单一同位素质量: 263.08701843
• SMILES: [nH]1c(nc2c(c1=O)CCNC2)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C13H11F2N3O/c14-9-2-1-7(5-10(9)15)12-17-11-6-16-4-3-8(11)13(19)18-12/h1-2,5,16H,3-4,6H2,(H,17,18,19)
• InChIKey: ATWIQXBHEWNSOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.15

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 8.715058
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5903829
• LogD (pH = 7.4): 0.105204545
• Log P: 0.49158078
• 摩尔折射率: 66.8734 cm^3
• 极化性: 24.393822 Å^3
• 极化表面积: 53.49 Å^2