N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 595520
• 分子式: C13H13N5OS2
• 平均质量: 319.40522
• 单一同位素质量: 319.05615206
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCc1n2c(=NCC2)sc1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NCc1csc2=NCCn12
• InChI: InChI=1S/C13H13N5OS2/c1-8-10(18-4-5-20-13(18)16-8)11(19)15-6-9-7-21-12-14-2-3-17(9)12/h4-5,7H,2-3,6H2,1H3,(H,15,19)
• InChIKey: DDWFKBIMXUOWCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.763033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57018405
• LogD (pH = 7.4): -0.031300254
• Log P: -0.017357018
• 摩尔折射率: 96.269 cm^3
• 极化性: 30.962536 Å^3
• 极化表面积: 62.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.17
• 极化表面积: 62.0 Å^2
• 可自由旋转的化学键: 3