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

• ChemBase编号: 713091
• 分子式: C16H25N7
• 平均质量: 315.4166
• 单一同位素质量: 315.21714384
• SMILES: c1(n(cnn1)CCC)CN(c1cc(N2CCCCC2)ncn1)C
• Canonical SMILES: CCCn1cnnc1CN(c1ncnc(c1)N1CCCCC1)C
• InChI: InChI=1S/C16H25N7/c1-3-7-23-13-19-20-16(23)11-21(2)14-10-15(18-12-17-14)22-8-5-4-6-9-22/h10,12-13H,3-9,11H2,1-2H3
• InChIKey: SQMFNIPUDPZSKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8330726
• LogD (pH = 7.4): 2.0157762
• Log P: 2.1268287
• 摩尔折射率: 95.6284 cm^3
• 极化性: 33.950882 Å^3
• 极化表面积: 62.97 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: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.33
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6