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

• ChemBase编号: 679015
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c1(nnc[nH]1)C1CCN(Cc2cnc(N(C)C)cc2)CC1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCC(CC1)c1nnc[nH]1)C
• InChI: InChI=1S/C15H22N6/c1-20(2)14-4-3-12(9-16-14)10-21-7-5-13(6-8-21)15-17-11-18-19-15/h3-4,9,11,13H,5-8,10H2,1-2H3,(H,17,18,19)
• InChIKey: JLTYSEYFEMSYKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.883016
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0022762
• LogD (pH = 7.4): -0.22527851
• Log P: 0.71331674
• 摩尔折射率: 86.5938 cm^3
• 极化性: 31.546003 Å^3
• 极化表面积: 60.94 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: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -0.7
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4