N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 464939
• 分子式: C16H26N8
• 平均质量: 330.43124
• 单一同位素质量: 330.22804287
• SMILES: n1c([nH]nc1CNC1CCN(c2nc(nc(c2)C)CCC)CC1)N
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C16H26N8/c1-3-4-13-19-11(2)9-15(20-13)24-7-5-12(6-8-24)18-10-14-21-16(17)23-22-14/h9,12,18H,3-8,10H2,1-2H3,(H3,17,21,22,23)
• InChIKey: LUFUDUFSTIOQDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 摩尔折射率: 97.2231 cm^3
• 极化性: 35.39687 Å^3
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.419454
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.0662938
• LogD (pH = 7.4): 1.6394796
• Log P: 1.7907158

Provided by Chembridge

• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3
• Log P: 0.59
• LOG S: -1.1