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

• ChemBase编号: 755744
• 分子式: C16H25N7
• 平均质量: 315.4166
• 单一同位素质量: 315.21714384
• SMILES: n1cnn(c1)CCN1CCN(Cc2cnc(N(C)C)cc2)CC1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCN(CC1)CCn1cncn1)C
• InChI: InChI=1S/C16H25N7/c1-20(2)16-4-3-15(11-18-16)12-22-7-5-21(6-8-22)9-10-23-14-17-13-19-23/h3-4,11,13-14H,5-10,12H2,1-2H3
• InChIKey: AIRSPBBDBBSIES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5294653
• LogD (pH = 7.4): 0.260961
• Log P: 0.7896524
• 摩尔折射率: 105.4025 cm^3
• 极化性: 34.90322 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.66
• LOG S: -1.24
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6