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

• ChemBase编号: 494281
• 分子式: C13H15N3OS
• 平均质量: 261.3427
• 单一同位素质量: 261.09358312
• SMILES: c1(n2c(nc1C)cccc2)C(=O)NC1CCSC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccc2)NC1CSCC1
• InChI: InChI=1S/C13H15N3OS/c1-9-12(13(17)15-10-5-7-18-8-10)16-6-3-2-4-11(16)14-9/h2-4,6,10H,5,7-8H2,1H3,(H,15,17)
• InChIKey: XRSQGDQAUSGALB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.108204
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.45373377
• LogD (pH = 7.4): 0.52109534
• Log P: 0.5220301
• 摩尔折射率: 74.1222 cm^3
• 极化性: 27.596117 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.92
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 2