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

• ChemBase编号: 819012
• 分子式: C23H25N5OS
• 平均质量: 419.5425
• 单一同位素质量: 419.17798145
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1nc(sc1)C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C)Cc1csc(n1)C
• InChI: InChI=1S/C23H25N5OS/c1-17-24-19(16-30-17)14-26(2)15-20-22(25-21-11-7-8-12-28(20)21)23(29)27(3)13-18-9-5-4-6-10-18/h4-12,16H,13-15H2,1-3H3
• InChIKey: YMYQBGCNTYYIOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-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-benzyl-N-methyl-3-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-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): 2.0965436
• LogD (pH = 7.4): 2.604587
• Log P: 2.6170657
• 摩尔折射率: 121.2085 cm^3
• 极化性: 45.574528 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.39
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 7