N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 456929
• 分子式: C16H25N7
• 平均质量: 315.4166
• 单一同位素质量: 315.21714384
• SMILES: c1(n(cnn1)CC)CN(c1nc(nc(c1)C1CCNCC1)C)C
• Canonical SMILES: CCn1cnnc1CN(c1cc(nc(n1)C)C1CCNCC1)C
• InChI: InChI=1S/C16H25N7/c1-4-23-11-18-21-16(23)10-22(3)15-9-14(19-12(2)20-15)13-5-7-17-8-6-13/h9,11,13,17H,4-8,10H2,1-3H3
• InChIKey: GSJQHKLNCBAWGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N,2-dimethyl-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6230667
• LogD (pH = 7.4): -1.6867844
• Log P: 0.8105876
• 摩尔折射率: 93.8678 cm^3
• 极化性: 34.18357 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -0.87
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5