dimethyl({[4-methyl-5-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl})amine

• ChemBase编号: 352651
• 分子式: C21H28N8
• 平均质量: 392.50062
• 单一同位素质量: 392.24369294
• SMILES: n1(c(nnc1C1CCN(Cc2cnc(nc2)c2ncccc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1cnc(nc1)c1ccccn1)C
• InChI: InChI=1S/C21H28N8/c1-27(2)15-19-25-26-21(28(19)3)17-7-10-29(11-8-17)14-16-12-23-20(24-13-16)18-6-4-5-9-22-18/h4-6,9,12-13,17H,7-8,10-11,14-15H2,1-3H3
• InChIKey: YUTDROXULHEVKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[4-methyl-5-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl})amine
• IUPAC传统名: dimethyl({[4-methyl-5-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1,2,4-triazol-3-yl]methyl})amine
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.5203524
• LogD (pH = 7.4): 0.27327955
• Log P: 1.0057849
• 摩尔折射率: 126.3215 cm^3
• 极化性: 44.033924 Å^3
• 极化表面积: 75.86 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: 7
• 质子供体: 0
• Log P: 0.67
• LOG S: -1.63
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6