3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-ethyl-N-(2-methylprop-2-en-1-yl)propanamide

• ChemBase编号: 736531
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N(CC(=C)C)CC)C)ncn2
• Canonical SMILES: CCN(C(=O)CCc1c(C)nc2n(c1C)ncn2)CC(=C)C
• InChI: InChI=1S/C16H23N5O/c1-6-20(9-11(2)3)15(22)8-7-14-12(4)19-16-17-10-18-21(16)13(14)5/h10H,2,6-9H2,1,3-5H3
• InChIKey: MORFTWJMBZZTGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-ethyl-N-(2-methylprop-2-en-1-yl)propanamide
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-ethyl-N-(2-methylprop-2-en-1-yl)propanamide
• 别名: 3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-ethyl-N-(2-methylprop-2-en-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5976281
• LogD (pH = 7.4): 1.5976295
• Log P: 1.5976295
• 摩尔折射率: 99.0636 cm^3
• 极化性: 32.586906 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: 1.65
• LOG S: -2.81
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 6