2-(methylsulfanyl)-5-{1-[1-(pyridin-3-yl)propan-2-yl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 428069
• 分子式: C16H17N5S
• 平均质量: 311.40468
• 单一同位素质量: 311.12046657
• SMILES: c1(n(C(Cc2cnccc2)C)ccn1)c1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)c1nccn1C(Cc1cccnc1)C
• InChI: InChI=1S/C16H17N5S/c1-12(8-13-4-3-5-17-9-13)21-7-6-18-15(21)14-10-19-16(22-2)20-11-14/h3-7,9-12H,8H2,1-2H3
• InChIKey: FHDJCSQDKDJPSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-5-{1-[1-(pyridin-3-yl)propan-2-yl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-(methylsulfanyl)-5-{1-[1-(pyridin-3-yl)propan-2-yl]imidazol-2-yl}pyrimidine
• 别名: 5-[1-(1-methyl-2-pyridin-3-ylethyl)-1H-imidazol-2-yl]-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0873117
• LogD (pH = 7.4): 2.686061
• Log P: 2.698752
• 摩尔折射率: 100.0098 cm^3
• 极化性: 34.60894 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -1.78
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5