N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide

• ChemBase编号: 620896
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c12n(nc(n1)CC(=O)NCCC1=CCCCC1)c(cc(n2)C)C
• Canonical SMILES: O=C(Cc1nn2c(n1)nc(cc2C)C)NCCC1=CCCCC1
• InChI: InChI=1S/C17H23N5O/c1-12-10-13(2)22-17(19-12)20-15(21-22)11-16(23)18-9-8-14-6-4-3-5-7-14/h6,10H,3-5,7-9,11H2,1-2H3,(H,18,23)
• InChIKey: ZPJDWHPHILIYSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.383859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5251834
• LogD (pH = 7.4): 2.525184
• Log P: 2.525184
• 摩尔折射率: 102.3065 cm^3
• 极化性: 33.701912 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.31
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5