6-chloro-2-methyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 609011
• 分子式: C19H20ClN5O2
• 平均质量: 385.8474
• 单一同位素质量: 385.13055259
• SMILES: n12c(c(nc1ccc(c2)Cl)C)C(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: Clc1ccc2n(c1)c(C(=O)NCc1cccnc1N1CCOCC1)c(n2)C
• InChI: InChI=1S/C19H20ClN5O2/c1-13-17(25-12-15(20)4-5-16(25)23-13)19(26)22-11-14-3-2-6-21-18(14)24-7-9-27-10-8-24/h2-6,12H,7-11H2,1H3,(H,22,26)
• InChIKey: KCKLKLFFYRFQMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-methyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 6-chloro-2-methyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide
• 别名: 6-chloro-2-methyl-N-[(2-morpholin-4-ylpyridin-3-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.84888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7507344
• LogD (pH = 7.4): 1.4572332
• Log P: 1.4800833
• 摩尔折射率: 105.4576 cm^3
• 极化性: 38.818485 Å^3
• 极化表面积: 71.76 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: 1.83
• LOG S: -3.58
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4