N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 639708
• 分子式: C14H16N4O2S2
• 平均质量: 336.43244
• 单一同位素质量: 336.07146777
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCc1sc(nc1C)COC
• Canonical SMILES: COCc1nc(c(s1)CNC(=O)c1c(C)nc2n1ccs2)C
• InChI: InChI=1S/C14H16N4O2S2/c1-8-10(22-11(16-8)7-20-3)6-15-13(19)12-9(2)17-14-18(12)4-5-21-14/h4-5H,6-7H2,1-3H3,(H,15,19)
• InChIKey: MTQGXQYWBYEXNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.556611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51406175
• LogD (pH = 7.4): 0.51494575
• Log P: 0.5149571
• 摩尔折射率: 97.0472 cm^3
• 极化性: 32.051968 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.89
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5