2-(propan-2-yl)-4-{1-[2-(pyridin-2-ylsulfanyl)ethyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 686626
• 分子式: C17H19N5S
• 平均质量: 325.43126
• 单一同位素质量: 325.13611663
• SMILES: c1(c2nc(ncc2)C(C)C)n(ccn1)CCSc1ncccc1
• Canonical SMILES: CC(c1nccc(n1)c1nccn1CCSc1ccccn1)C
• InChI: InChI=1S/C17H19N5S/c1-13(2)16-19-8-6-14(21-16)17-20-9-10-22(17)11-12-23-15-5-3-4-7-18-15/h3-10,13H,11-12H2,1-2H3
• InChIKey: MANFUQPDIVJJDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-4-{1-[2-(pyridin-2-ylsulfanyl)ethyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-isopropyl-4-{1-[2-(pyridin-2-ylsulfanyl)ethyl]imidazol-2-yl}pyrimidine
• 别名: 2-isopropyl-4-{1-[2-(pyridin-2-ylthio)ethyl]-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): 3.8372624
• LogD (pH = 7.4): 3.842654
• Log P: 3.842723
• 摩尔折射率: 104.3369 cm^3
• 极化性: 36.43988 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.91
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 6