N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 777917
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(n2c(nc1)cccc2)C(=O)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1cnc2n1cccc2)Cc1ccc(s1)C)C
• InChI: InChI=1S/C18H22N4OS/c1-14-7-8-15(24-14)13-21(11-10-20(2)3)18(23)16-12-19-17-6-4-5-9-22(16)17/h4-9,12H,10-11,13H2,1-3H3
• InChIKey: RRBTWNPPYMRJJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-[(5-methyl-2-thienyl)methyl]imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6555255
• LogD (pH = 7.4): 1.1798962
• Log P: 2.2794027
• 摩尔折射率: 99.2636 cm^3
• 极化性: 36.866035 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.14
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6