N-(2-methoxyethyl)-2-methyl-N-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 757268
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1(cn2c(nc(c2)C)cc1)C(=O)N(Cc1cscc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc2n(c1)cc(n2)C)Cc1cscc1
• InChI: InChI=1S/C17H19N3O2S/c1-13-9-20-11-15(3-4-16(20)18-13)17(21)19(6-7-22-2)10-14-5-8-23-12-14/h3-5,8-9,11-12H,6-7,10H2,1-2H3
• InChIKey: CNTKJMYSGZDYOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-methyl-N-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-2-methyl-N-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-(2-methoxyethyl)-2-methyl-N-(3-thienylmethyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.99802715
• LogD (pH = 7.4): 1.6263266
• Log P: 1.6468515
• 摩尔折射率: 92.1616 cm^3
• 极化性: 34.20478 Å^3
• 极化表面积: 46.84 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: 1.55
• LOG S: -2.93
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6