N-[2-(benzylsulfanyl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 560946
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c12n(c(cc(n1)C(=O)NCCSCc1ccccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCCSCc1ccccc1
• InChI: InChI=1S/C18H21N5OS/c1-13(2)16-10-15(22-18-20-12-21-23(16)18)17(24)19-8-9-25-11-14-6-4-3-5-7-14/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,19,24)
• InChIKey: ICLBAKKDWQNFSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzylsulfanyl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(benzylsulfanyl)ethyl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[2-(benzylthio)ethyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.916594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1728394
• LogD (pH = 7.4): 3.1728399
• Log P: 3.17284
• 摩尔折射率: 113.141 cm^3
• 极化性: 37.9882 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.79
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 7