2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-(3-methyl-3-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 715295
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12n(nc(n1)CC(=O)N1CC(c3ccccc3)(CCC1)C)c(cc(n2)C)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)Cc1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C21H25N5O/c1-15-12-16(2)26-20(22-15)23-18(24-26)13-19(27)25-11-7-10-21(3,14-25)17-8-5-4-6-9-17/h4-6,8-9,12H,7,10-11,13-14H2,1-3H3
• InChIKey: WTYMZGFGJNBWGH-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}-1-(3-methyl-3-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-(3-methyl-3-phenylpiperidin-1-yl)ethanone
• 别名: 5,7-dimethyl-2-[2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl][1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 摩尔折射率: 117.0369 cm^3
• 极化性: 39.846344 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5385196
• LogD (pH = 7.4): 3.53852
• Log P: 3.53852

Provided by Chembridge

• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -5.0