1-(2-{[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 733678
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(c(nc(nc1)NCCC(c1occc1)c1ccc(cc1)F)C)C(=O)C
• Canonical SMILES: Fc1ccc(cc1)C(c1ccco1)CCNc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C20H20FN3O2/c1-13-18(14(2)25)12-23-20(24-13)22-10-9-17(19-4-3-11-26-19)15-5-7-16(21)8-6-15/h3-8,11-12,17H,9-10H2,1-2H3,(H,22,23,24)
• InChIKey: JYZVJDSUMXIRGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-(2-{[3-(4-fluorophenyl)-3-(2-furyl)propyl]amino}-4-methylpyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.085392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8917427
• LogD (pH = 7.4): 2.8938117
• Log P: 2.8938382
• 摩尔折射率: 99.1529 cm^3
• 极化性: 36.354893 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.66
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7