6-chloro-N,N-dimethyl-3-[(4-methyl-3-phenylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 684885
• 分子式: C22H26ClN5O
• 平均质量: 411.92774
• 单一同位素质量: 411.18258816
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CC(N(CC1)C)c1ccccc1)C(=O)N(C)C
• Canonical SMILES: CN1CCN(CC1c1ccccc1)Cc1c(nc2n1cc(Cl)cc2)C(=O)N(C)C
• InChI: InChI=1S/C22H26ClN5O/c1-25(2)22(29)21-19(28-13-17(23)9-10-20(28)24-21)15-27-12-11-26(3)18(14-27)16-7-5-4-6-8-16/h4-10,13,18H,11-12,14-15H2,1-3H3
• InChIKey: HWVSVODGAIKMML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-3-[(4-methyl-3-phenylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N,N-dimethyl-3-[(4-methyl-3-phenylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N,N-dimethyl-3-[(4-methyl-3-phenyl-1-piperazinyl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.10562081
• LogD (pH = 7.4): 1.8666301
• Log P: 2.5401945
• 摩尔折射率: 117.9941 cm^3
• 极化性: 44.644848 Å^3
• 极化表面积: 44.09 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: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.57
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4