2-(4-{[2-(cyclohex-3-en-1-yl)-1H-imidazol-1-yl]methyl}-1,3-thiazol-2-yl)pyrimidine

• ChemBase编号: 525238
• 分子式: C17H17N5S
• 平均质量: 323.41538
• 单一同位素质量: 323.12046657
• SMILES: n1(c(ncc1)C1CC=CCC1)Cc1nc(sc1)c1ncccn1
• Canonical SMILES: C1=CCC(CC1)c1nccn1Cc1csc(n1)c1ncccn1
• InChI: InChI=1S/C17H17N5S/c1-2-5-13(6-3-1)16-20-9-10-22(16)11-14-12-23-17(21-14)15-18-7-4-8-19-15/h1-2,4,7-10,12-13H,3,5-6,11H2
• InChIKey: PVMDFRJMTIKUPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(cyclohex-3-en-1-yl)-1H-imidazol-1-yl]methyl}-1,3-thiazol-2-yl)pyrimidine
• IUPAC传统名: 2-(4-{[2-(cyclohex-3-en-1-yl)imidazol-1-yl]methyl}-1,3-thiazol-2-yl)pyrimidine
• 别名: 2-{4-[(2-cyclohex-3-en-1-yl-1H-imidazol-1-yl)methyl]-1,3-thiazol-2-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2143328
• LogD (pH = 7.4): 3.101951
• Log P: 3.226718
• 摩尔折射率: 112.0086 cm^3
• 极化性: 34.11378 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.46
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4