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

• ChemBase编号: 769926
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 385.25900865
• SMILES: n1c(nc(cc1N1CCC(NCc2nc[nH]c2C)CC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCC(CC1)NCc1nc[nH]c1C
• InChI: InChI=1S/C20H31N7O/c1-3-16-12-19(25-20(24-16)27-8-10-28-11-9-27)26-6-4-17(5-7-26)21-13-18-15(2)22-14-23-18/h12,14,17,21H,3-11,13H2,1-2H3,(H,22,23)
• InChIKey: VMAWKQGYWVNLEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.324616
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.598152
• LogD (pH = 7.4): 0.15812121
• Log P: 1.6832668
• 摩尔折射率: 112.4832 cm^3
• 极化性: 41.772964 Å^3
• 极化表面积: 82.2 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: 5
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.49
• 极化表面积: 82.2 Å^2
• 可自由旋转的化学键: 6