2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 762138
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c12n(nc(n1)CC(=O)N(Cc1cscc1)CC(C)C)c(cc(n2)C)C
• Canonical SMILES: CC(CN(C(=O)Cc1nn2c(n1)nc(cc2C)C)Cc1cscc1)C
• InChI: InChI=1S/C18H23N5OS/c1-12(2)9-22(10-15-5-6-25-11-15)17(24)8-16-20-18-19-13(3)7-14(4)23(18)21-16/h5-7,11-12H,8-10H2,1-4H3
• InChIKey: COMPWSTXOMWYNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-isobutyl-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.458241
• LogD (pH = 7.4): 3.4582415
• Log P: 3.4582415
• 摩尔折射率: 111.3928 cm^3
• 极化性: 37.402893 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: 2.51
• LOG S: -3.95
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 6