4-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-methyl-5-(propan-2-yl)pyrimidine

• ChemBase编号: 737639
• 分子式: C20H21F2N5
• 平均质量: 369.4110464
• 单一同位素质量: 369.17650214
• SMILES: c1(nc2c([nH]1)CCN(c1c(cnc(n1)C)C(C)C)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)c1nc(C)ncc1C(C)C
• InChI: InChI=1S/C20H21F2N5/c1-11(2)15-9-23-12(3)24-20(15)27-7-6-17-18(10-27)26-19(25-17)14-5-4-13(21)8-16(14)22/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,25,26)
• InChIKey: CMXQQCDGKBVXJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-methyl-5-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-5-isopropyl-2-methylpyrimidine
• 别名: 2-(2,4-difluorophenyl)-5-(5-isopropyl-2-methylpyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.785779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4997058
• LogD (pH = 7.4): 4.370108
• Log P: 4.392059
• 摩尔折射率: 112.1567 cm^3
• 极化性: 37.614212 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.59
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3