N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 551184
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N(C1CCCCC1)CCSCC
• Canonical SMILES: CCSCCN(C(=O)c1nnc2n1c(C)cc(n2)C)C1CCCCC1
• InChI: InChI=1S/C18H27N5OS/c1-4-25-11-10-22(15-8-6-5-7-9-15)17(24)16-20-21-18-19-13(2)12-14(3)23(16)18/h12,15H,4-11H2,1-3H3
• InChIKey: FNLGBQAGAAQVHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: N-cyclohexyl-N-[2-(ethylthio)ethyl]-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6979811
• LogD (pH = 7.4): 1.6979817
• Log P: 1.6979817
• 摩尔折射率: 106.0339 cm^3
• 极化性: 38.66372 Å^3
• 极化表面积: 63.39 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: 2.58
• LOG S: -4.04
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 6