N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 319485
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)CC(C)C)cn2c(ncc2)cc1
• Canonical SMILES: CC(CN(C(=O)c1ccc2n(c1)ccn2)Cc1sccc1C)C
• InChI: InChI=1S/C18H21N3OS/c1-13(2)10-21(12-16-14(3)6-9-23-16)18(22)15-4-5-17-19-7-8-20(17)11-15/h4-9,11,13H,10,12H2,1-3H3
• InChIKey: KBNKOHXNSLEBTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-isobutyl-N-[(3-methyl-2-thienyl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8260307
• LogD (pH = 7.4): 3.4282885
• Log P: 3.452621
• 摩尔折射率: 95.0961 cm^3
• 极化性: 35.329597 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.71
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 5