6-chloro-N,N-dimethyl-3-{[methyl(quinolin-4-ylmethyl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 346444
• 分子式: C22H22ClN5O
• 平均质量: 407.89598
• 单一同位素质量: 407.15128803
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(Cc1c2c(ncc1)cccc2)C)C(=O)N(C)C
• Canonical SMILES: CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N(C)C)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C22H22ClN5O/c1-26(2)22(29)21-19(28-13-16(23)8-9-20(28)25-21)14-27(3)12-15-10-11-24-18-7-5-4-6-17(15)18/h4-11,13H,12,14H2,1-3H3
• InChIKey: VOQLGLVTRMIPHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-3-{[methyl(quinolin-4-ylmethyl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N,N-dimethyl-3-{[methyl(quinolin-4-ylmethyl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N,N-dimethyl-3-{[methyl(4-quinolinylmethyl)amino]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): 0.56830394
• LogD (pH = 7.4): 2.2865186
• Log P: 2.7909625
• 摩尔折射率: 116.1951 cm^3
• 极化性: 44.935738 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.2
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5