2-(methylsulfanyl)-5-(1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-imidazol-2-yl)pyrimidine

• ChemBase编号: 601716
• 分子式: C14H16N6OS
• 平均质量: 316.38144
• 单一同位素质量: 316.11063016
• SMILES: n1c(noc1Cn1c(c2cnc(nc2)SC)ncc1)C(C)C
• Canonical SMILES: CSc1ncc(cn1)c1nccn1Cc1onc(n1)C(C)C
• InChI: InChI=1S/C14H16N6OS/c1-9(2)12-18-11(21-19-12)8-20-5-4-15-13(20)10-6-16-14(22-3)17-7-10/h4-7,9H,8H2,1-3H3
• InChIKey: HDDPIOUTOALDED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-5-(1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-imidazol-2-yl)pyrimidine
• IUPAC传统名: 5-{1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]imidazol-2-yl}-2-(methylsulfanyl)pyrimidine
• 别名: 5-{1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-1H-imidazol-2-yl}-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.464586
• LogD (pH = 7.4): 2.8177948
• Log P: 2.825515
• 摩尔折射率: 96.7618 cm^3
• 极化性: 32.475975 Å^3
• 极化表面积: 82.52 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: 6
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.7
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 5