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

• ChemBase编号: 611196
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(n2c(nn1)cccc2)C1CN(Cc2c(nccc2)N)CCC1
• Canonical SMILES: Nc1ncccc1CN1CCCC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C17H20N6/c18-16-13(5-3-8-19-16)11-22-9-4-6-14(12-22)17-21-20-15-7-1-2-10-23(15)17/h1-3,5,7-8,10,14H,4,6,9,11-12H2,(H2,18,19)
• InChIKey: ZLEGNNIWDCBHTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.837028
• 摩尔折射率: 93.6352 cm^3
• 极化性: 34.00439 Å^3
• 极化表面积: 72.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0441697
• LogD (pH = 7.4): -0.24018733

Provided by Chembridge

• Log P: 1.46
• LOG S: -1.69
• 极化表面积: 72.34 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1