6-methyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 694559
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCc1nnc(s1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C14H15N5OS/c1-9-3-4-12-16-11(8-19(12)7-9)14(20)15-6-5-13-18-17-10(2)21-13/h3-4,7-8H,5-6H2,1-2H3,(H,15,20)
• InChIKey: GCAAZLORXXSRPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.672036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65682024
• LogD (pH = 7.4): 0.66578496
• Log P: 0.66590065
• 摩尔折射率: 82.9916 cm^3
• 极化性: 29.897854 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.24
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4