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

• ChemBase编号: 417209
• 分子式: C21H18F2N4O2
• 平均质量: 396.3900264
• 单一同位素质量: 396.13978228
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)CCc1c(cc(cc1)F)F)CC2
• Canonical SMILES: Fc1ccc(c(c1)F)CCC(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C21H18F2N4O2/c22-15-3-1-13(17(23)11-15)2-4-19(28)27-10-7-16-18(12-27)25-20(26-21(16)29)14-5-8-24-9-6-14/h1,3,5-6,8-9,11H,2,4,7,10,12H2,(H,25,26,29)
• InChIKey: JNNHZUSKYUJPHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.994258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6996247
• LogD (pH = 7.4): 1.6948335
• Log P: 1.7045517
• 摩尔折射率: 103.6053 cm^3
• 极化性: 38.281624 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.27
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4