N-(butan-2-yl)-2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-(3-phenylprop-2-yn-1-yl)acetamide

• ChemBase编号: 566991
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c12n(nc(n1)CC(=O)N(CC#Cc1ccccc1)C(CC)C)c(cc(n2)C)C
• Canonical SMILES: CCC(N(C(=O)Cc1nn2c(n1)nc(cc2C)C)CC#Cc1ccccc1)C
• InChI: InChI=1S/C22H25N5O/c1-5-17(3)26(13-9-12-19-10-7-6-8-11-19)21(28)15-20-24-22-23-16(2)14-18(4)27(22)25-20/h6-8,10-11,14,17H,5,13,15H2,1-4H3
• InChIKey: QWAAKIQTZMHMCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-(3-phenylprop-2-yn-1-yl)acetamide
• IUPAC传统名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-(3-phenylprop-2-yn-1-yl)-N-(sec-butyl)acetamide
• 别名: N-(sec-butyl)-2-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(3-phenylprop-2-yn-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1415854
• LogD (pH = 7.4): 4.141586
• Log P: 4.141586
• 摩尔折射率: 119.8661 cm^3
• 极化性: 41.311176 Å^3
• 极化表面积: 63.39 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: 0
• Log P: 2.81
• LOG S: -4.34
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 7