2,7-dimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 729273
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2C(=O)NCc1csc(n1)N1CCCC1)C
• InChI: InChI=1S/C18H21N5OS/c1-12-5-8-23-15(9-12)20-13(2)16(23)17(24)19-10-14-11-25-18(21-14)22-6-3-4-7-22/h5,8-9,11H,3-4,6-7,10H2,1-2H3,(H,19,24)
• InChIKey: KULKBDPIQRRKCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 2,7-dimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide
• 别名: 2,7-dimethyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.829913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9882587
• LogD (pH = 7.4): 2.06048
• Log P: 2.0614877
• 摩尔折射率: 100.1634 cm^3
• 极化性: 36.662327 Å^3
• 极化表面积: 62.53 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.45
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4