2-{1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1H-imidazol-2-yl}-6-methylpyridine

• ChemBase编号: 559291
• 分子式: C17H20N4S
• 平均质量: 312.4325
• 单一同位素质量: 312.14086766
• SMILES: n1(c(ncc1)c1nc(ccc1)C)Cc1nc(cs1)C(C)(C)C
• Canonical SMILES: Cc1cccc(n1)c1nccn1Cc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C17H20N4S/c1-12-6-5-7-13(19-12)16-18-8-9-21(16)10-15-20-14(11-22-15)17(2,3)4/h5-9,11H,10H2,1-4H3
• InChIKey: PJIJRONRCHDZRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1H-imidazol-2-yl}-6-methylpyridine
• IUPAC传统名: 2-{1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl}-6-methylpyridine
• 别名: 2-{1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1H-imidazol-2-yl}-6-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.787669
• LogD (pH = 7.4): 3.7900784
• Log P: 3.7901092
• 摩尔折射率: 98.5156 cm^3
• 极化性: 34.690674 Å^3
• 极化表面积: 43.6 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: 0
• Log P: 3.59
• LOG S: -4.54
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4