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

• ChemBase编号: 830171
• 分子式: C14H15N5S
• 平均质量: 285.3674
• 单一同位素质量: 285.10481651
• SMILES: n1(c(c2nc(ncc2)CC)ncc1)Cc1nc(sc1)C
• Canonical SMILES: CCc1nccc(n1)c1nccn1Cc1csc(n1)C
• InChI: InChI=1S/C14H15N5S/c1-3-13-15-5-4-12(18-13)14-16-6-7-19(14)8-11-9-20-10(2)17-11/h4-7,9H,3,8H2,1-2H3
• InChIKey: JXLAAZWQVJQCCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3960705
• LogD (pH = 7.4): 2.3989031
• Log P: 2.3989394
• 摩尔折射率: 88.2942 cm^3
• 极化性: 30.122602 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: 1.55
• LOG S: -2.6
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4