N-[1-(cyclohex-1-en-1-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 770946
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n12c(nnc1nc(cc2C)C)C(=O)NC(C1=CCCCC1)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)NC(C1=CCCCC1)C
• InChI: InChI=1S/C16H21N5O/c1-10-9-11(2)21-14(19-20-16(21)17-10)15(22)18-12(3)13-7-5-4-6-8-13/h7,9,12H,4-6,8H2,1-3H3,(H,18,22)
• InChIKey: AODUERYXWUYAOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.391942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8328679
• LogD (pH = 7.4): 0.8328681
• Log P: 0.8328685
• 摩尔折射率: 89.1361 cm^3
• 极化性: 31.679012 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.73
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3