2-(ethylsulfanyl)-5-(1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1H-imidazol-2-yl)pyrimidine

• ChemBase编号: 729921
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(n(Cc2cc(no2)C(C)C)ccn1)c1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)c1nccn1Cc1onc(c1)C(C)C
• InChI: InChI=1S/C16H19N5OS/c1-4-23-16-18-8-12(9-19-16)15-17-5-6-21(15)10-13-7-14(11(2)3)20-22-13/h5-9,11H,4,10H2,1-3H3
• InChIKey: BYCLWKSIFZYWGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-5-(1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1H-imidazol-2-yl)pyrimidine
• IUPAC传统名: 2-(ethylsulfanyl)-5-{1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]imidazol-2-yl}pyrimidine
• 别名: 2-(ethylthio)-5-{1-[(3-isopropylisoxazol-5-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): 2.7681518
• LogD (pH = 7.4): 3.1158962
• Log P: 3.1236567
• 摩尔折射率: 102.9031 cm^3
• 极化性: 35.171085 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.6
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 6