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

• ChemBase编号: 344263
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: n1(c(nnc1CN(C)C)C1CN(c2nc(ncc2CCC)C)CCC1)C
• Canonical SMILES: CCCc1cnc(nc1N1CCCC(C1)c1nnc(n1C)CN(C)C)C
• InChI: InChI=1S/C19H31N7/c1-6-8-15-11-20-14(2)21-18(15)26-10-7-9-16(12-26)19-23-22-17(25(19)5)13-24(3)4/h11,16H,6-10,12-13H2,1-5H3
• InChIKey: ZCORXZUPKDJNGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.648278
• LogD (pH = 7.4): 2.3141875
• Log P: 2.3921227
• 摩尔折射率: 108.3523 cm^3
• 极化性: 39.6268 Å^3
• 极化表面积: 62.97 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: 0
• Log P: 1.75
• LOG S: -2.29
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6