2-ethyl-4-[(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyrimidine

• ChemBase编号: 557152
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(n2c(nn1)cccc2)C1CN(Cc2nc(ncc2)CC)CCC1
• Canonical SMILES: CCc1nccc(n1)CN1CCCC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C18H22N6/c1-2-16-19-9-8-15(20-16)13-23-10-5-6-14(12-23)18-22-21-17-7-3-4-11-24(17)18/h3-4,7-9,11,14H,2,5-6,10,12-13H2,1H3
• InChIKey: VAIQLQUCQRTJJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-[(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyrimidine
• IUPAC传统名: 2-ethyl-4-[(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyrimidine
• 别名: 3-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl}[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21555504
• LogD (pH = 7.4): 1.4142581
• Log P: 1.7533811
• 摩尔折射率: 96.1716 cm^3
• 极化性: 35.579964 Å^3
• 极化表面积: 59.21 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: 1.33
• LOG S: -1.68
• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 4