N-methyl-5-[1-(1-methylpiperidin-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine

• ChemBase编号: 459644
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: c1(n(nc(n1)CCc1ccccc1)C1CCN(CC1)C)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)c1nc(nn1C1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C21H27N7/c1-22-21-23-14-17(15-24-21)20-25-19(9-8-16-6-4-3-5-7-16)26-28(20)18-10-12-27(2)13-11-18/h3-7,14-15,18H,8-13H2,1-2H3,(H,22,23,24)
• InChIKey: WCOZBGIIASLQSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[1-(1-methylpiperidin-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine
• IUPAC传统名: N-methyl-5-[2-(1-methylpiperidin-4-yl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]pyrimidin-2-amine
• 别名: N-methyl-5-[1-(1-methylpiperidin-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.096802
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.523687
• LogD (pH = 7.4): 1.154637
• Log P: 2.7070625
• 摩尔折射率: 135.4396 cm^3
• 极化性: 42.61032 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.18
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6