5-(1-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-imidazol-2-yl)-2-(propan-2-yl)pyrimidine

• ChemBase编号: 363781
• 分子式: C15H19N7S
• 平均质量: 329.42326
• 单一同位素质量: 329.14226464
• SMILES: n1(c(nnc1)SCCn1c(c2cnc(nc2)C(C)C)ncc1)C
• Canonical SMILES: CC(c1ncc(cn1)c1nccn1CCSc1nncn1C)C
• InChI: InChI=1S/C15H19N7S/c1-11(2)13-17-8-12(9-18-13)14-16-4-5-22(14)6-7-23-15-20-19-10-21(15)3/h4-5,8-11H,6-7H2,1-3H3
• InChIKey: QVRFUGLFMBNFMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3222829
• LogD (pH = 7.4): 1.709925
• Log P: 1.7189373
• 摩尔折射率: 104.0933 cm^3
• 极化性: 35.04318 Å^3
• 极化表面积: 74.31 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: 1.16
• LOG S: -2.59
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6