N-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 698410
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(NCc2nc[nH]c2C)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCc1nc[nH]c1C
• InChI: InChI=1S/C18H28N6/c1-4-5-16-10-18(23-14(3)22-16)24-8-6-15(7-9-24)19-11-17-13(2)20-12-21-17/h10,12,15,19H,4-9,11H2,1-3H3,(H,20,21)
• InChIKey: ZTHWSUYNNXXCBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.324616
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9119294
• LogD (pH = 7.4): 0.8191189
• Log P: 2.1353333
• 摩尔折射率: 98.2595 cm^3
• 极化性: 36.901474 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 1.69
• LOG S: -2.03
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6