N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 361115
• 分子式: C13H16N4OS2
• 平均质量: 308.42234
• 单一同位素质量: 308.07655315
• SMILES: c12nc(cn1CCS2)CNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C13H16N4OS2/c1-9-11(20-8-15-9)2-3-12(18)14-6-10-7-17-4-5-19-13(17)16-10/h7-8H,2-6H2,1H3,(H,14,18)
• InChIKey: BYBSLJRUHQQUPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.78787
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.144913
• LogD (pH = 7.4): 1.1867449
• Log P: 1.1873064
• 摩尔折射率: 80.8318 cm^3
• 极化性: 30.831102 Å^3
• 极化表面积: 59.81 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: 0.32
• LOG S: -3.03
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5