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

• ChemBase编号: 548053
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: n1nc(cn1CC1CCN(c2nc(ncc2CCC)C)CC1)CN(C)C
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)Cn1nnc(c1)CN(C)C)C
• InChI: InChI=1S/C19H31N7/c1-5-6-17-11-20-15(2)21-19(17)25-9-7-16(8-10-25)12-26-14-18(22-23-26)13-24(3)4/h11,14,16H,5-10,12-13H2,1-4H3
• InChIKey: YCBBKEQJLDIHPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8714233
• LogD (pH = 7.4): 2.7773366
• Log P: 2.9105542
• 摩尔折射率: 117.9519 cm^3
• 极化性: 39.70039 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.88
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7