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

• ChemBase编号: 442369
• 分子式: C15H23N7
• 平均质量: 301.39002
• 单一同位素质量: 301.20149377
• SMILES: n1(c(nnc1CN(C)C)C1CN(c2ncccn2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)c1ncccn1)C
• InChI: InChI=1S/C15H23N7/c1-20(2)11-13-18-19-14(21(13)3)12-6-4-9-22(10-12)15-16-7-5-8-17-15/h5,7-8,12H,4,6,9-11H2,1-3H3
• InChIKey: LJIUTPUXNQXWEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-methyl-5-[1-(pyrimidin-2-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(pyrimidin-2-yl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-[4-methyl-5-(1-pyrimidin-2-ylpiperidin-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): -0.5521202
• LogD (pH = 7.4): 0.48595342
• Log P: 0.54455733
• 摩尔折射率: 89.1172 cm^3
• 极化性: 32.425453 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.26
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4