N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 682719
• 分子式: C14H14N4OS2
• 平均质量: 318.41716
• 单一同位素质量: 318.06090309
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC1c2nc(sc2CCC1)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)NC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C14H14N4OS2/c1-8-15-12-9(3-2-4-11(12)21-8)16-13(19)10-7-18-5-6-20-14(18)17-10/h5-7,9H,2-4H2,1H3,(H,16,19)
• InChIKey: PRUHXJPAJHRQEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.158482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.111921
• LogD (pH = 7.4): 2.114607
• Log P: 2.1146414
• 摩尔折射率: 93.05 cm^3
• 极化性: 30.597046 Å^3
• 极化表面积: 59.29 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: 3.01
• LOG S: -4.09
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 2