N,4-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 686710
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1sc(nc1C)C(C)C)C
• InChI: InChI=1S/C14H20N4OS/c1-8(2)13-17-10(4)12(20-13)14(19)18(5)7-11-15-6-9(3)16-11/h6,8H,7H2,1-5H3,(H,15,16)
• InChIKey: STIKWHACFCQHOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N,4-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-N,4-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.999278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.74261314
• LogD (pH = 7.4): 1.3517623
• Log P: 1.3709671
• 摩尔折射率: 79.6418 cm^3
• 极化性: 30.045538 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.9
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4