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

• ChemBase编号: 725903
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1c(nc(cc1N1CCC(NCc2nc[nH]c2C)CC1)C)N1CCCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCCC1)N1CCC(CC1)NCc1nc[nH]c1C
• InChI: InChI=1S/C20H31N7/c1-15-12-19(25-20(24-15)27-8-4-3-5-9-27)26-10-6-17(7-11-26)21-13-18-16(2)22-14-23-18/h12,14,17,21H,3-11,13H2,1-2H3,(H,22,23)
• InChIKey: WMEBKGRMHPYZMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.324616
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.323803
• LogD (pH = 7.4): 0.4034274
• Log P: 2.0515976
• 摩尔折射率: 110.9238 cm^3
• 极化性: 41.072865 Å^3
• 极化表面积: 72.97 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: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.23
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 5