({5-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 513660
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2nc(nc(c2)C)C)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1cc(C)nc(n1)C)C
• InChI: InChI=1S/C18H27N7O/c1-12-9-15(20-13(2)19-12)18(26)25-8-6-7-14(10-25)17-22-21-16(24(17)5)11-23(3)4/h9,14H,6-8,10-11H2,1-5H3
• InChIKey: DUFJCGPPJWORKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(5-{1-[(2,6-dimethylpyrimidin-4-yl)carbonyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9783866
• LogD (pH = 7.4): 0.008552365
• Log P: 0.059745383
• 摩尔折射率: 102.4583 cm^3
• 极化性: 37.7484 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.87
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4