4-[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl]-1,2,2-trimethylpiperazine

• ChemBase编号: 622428
• 分子式: C21H24ClN5O
• 平均质量: 397.90116
• 单一同位素质量: 397.16693809
• SMILES: c1(n(c2c(n1)cc(C(=O)N1CC(N(CC1)C)(C)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: CN1CCN(CC1(C)C)C(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C21H24ClN5O/c1-21(2)13-27(10-9-25(21)3)20(28)14-11-17-19(23-12-14)26(4)18(24-17)15-7-5-6-8-16(15)22/h5-8,11-12H,9-10,13H2,1-4H3
• InChIKey: HAJSLNSHUAVGKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl]-1,2,2-trimethylpiperazine
• IUPAC传统名: 4-[2-(2-chlorophenyl)-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-1,2,2-trimethylpiperazine
• 别名: 2-(2-chlorophenyl)-3-methyl-6-[(3,3,4-trimethylpiperazin-1-yl)carbonyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3152719
• LogD (pH = 7.4): 2.8546007
• Log P: 3.1040483
• 摩尔折射率: 121.5462 cm^3
• 极化性: 43.51985 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.73
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2