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

• ChemBase编号: 618634
• 分子式: C20H21F2N5
• 平均质量: 369.4110464
• 单一同位素质量: 369.17650214
• SMILES: C1(c2c([nH]cn2)CCN1Cc1nc(ncc1)C(C)C)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1C1N(CCc2c1nc[nH]2)Cc1ccnc(n1)C(C)C)F
• InChI: InChI=1S/C20H21F2N5/c1-12(2)20-23-8-6-13(26-20)10-27-9-7-16-18(25-11-24-16)19(27)17-14(21)4-3-5-15(17)22/h3-6,8,11-12,19H,7,9-10H2,1-2H3,(H,24,25)
• InChIKey: RMJFSLWAPCUYGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.936399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5695577
• LogD (pH = 7.4): 3.3845177
• Log P: 3.4313724
• 摩尔折射率: 99.702 cm^3
• 极化性: 37.407112 Å^3
• 极化表面积: 57.7 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: 1.19
• LOG S: -1.9
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4