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

• ChemBase编号: 486968
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c1(n(c2c(n1)cc(C(=O)N1CCN(CC1)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C19H20ClN5O/c1-23-7-9-25(10-8-23)19(26)13-11-16-18(21-12-13)24(2)17(22-16)14-5-3-4-6-15(14)20/h3-6,11-12H,7-10H2,1-2H3
• InChIKey: ACRAPCVFXJXKNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl]-4-methylpiperazine
• IUPAC传统名: 1-[2-(2-chlorophenyl)-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-4-methylpiperazine
• 别名: 2-(2-chlorophenyl)-3-methyl-6-[(4-methylpiperazin-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): 1.1570433
• LogD (pH = 7.4): 2.3232875
• Log P: 2.4068966
• 摩尔折射率: 112.4892 cm^3
• 极化性: 39.836826 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: 1.51
• LOG S: -3.16
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2