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

• ChemBase编号: 542760
• 分子式: C13H16N4OS2
• 平均质量: 308.42234
• 单一同位素质量: 308.07655315
• SMILES: c12=NCCn1c(cs2)CNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCc1csc2=NCCn12
• InChI: InChI=1S/C13H16N4OS2/c1-9-11(20-8-16-9)2-3-12(18)15-6-10-7-19-13-14-4-5-17(10)13/h7-8H,2-6H2,1H3,(H,15,18)
• InChIKey: HLHMDYZZVUTVOZ-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}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.02513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09384742
• LogD (pH = 7.4): 0.4446601
• Log P: 0.45860317
• 摩尔折射率: 82.736 cm^3
• 极化性: 30.942532 Å^3
• 极化表面积: 57.59 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: -0.13
• LOG S: -2.65
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 5