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

• ChemBase编号: 547306
• 分子式: C20H27N5OS
• 平均质量: 385.52628
• 单一同位素质量: 385.19363151
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1nc(sc1)C)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN(Cc1csc(n1)C)C)cccc2)C
• InChI: InChI=1S/C20H27N5OS/c1-5-6-10-24(4)20(26)19-17(25-11-8-7-9-18(25)22-19)13-23(3)12-16-14-27-15(2)21-16/h7-9,11,14H,5-6,10,12-13H2,1-4H3
• InChIKey: YQYRJPKMXMGMGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-3-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-N-methyl-3-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-N-methyl-3-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]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): 1.6955632
• LogD (pH = 7.4): 2.2039964
• Log P: 2.2164917
• 摩尔折射率: 110.4695 cm^3
• 极化性: 41.51322 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.55
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 6