6-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 855963
• 分子式: C15H16N4OS2
• 平均质量: 332.44374
• 单一同位素质量: 332.07655315
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C15H16N4OS2/c1-10-3-4-13-18-12(7-19(13)6-10)15(20)16-5-11-8-22-14(17-11)9-21-2/h3-4,6-8H,5,9H2,1-2H3,(H,16,20)
• InChIKey: AXOSDRNTPJCHFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.438579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9254076
• LogD (pH = 7.4): 1.9343987
• Log P: 1.9345146
• 摩尔折射率: 90.8004 cm^3
• 极化性: 33.87207 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.74
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5