1-(6-ethyl-2-methylpyrimidin-4-yl)-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}piperidin-4-amine

• ChemBase编号: 823905
• 分子式: C23H39N5O
• 平均质量: 401.58866
• 单一同位素质量: 401.31546089
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(NCC2(N3CCOCC3)CCCCC2)CC1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C23H39N5O/c1-3-20-17-22(26-19(2)25-20)27-11-7-21(8-12-27)24-18-23(9-5-4-6-10-23)28-13-15-29-16-14-28/h17,21,24H,3-16,18H2,1-2H3
• InChIKey: QBIMEDZOYKJLDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}piperidin-4-amine
• 别名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.975004
• LogD (pH = 7.4): 0.1192744
• Log P: 3.0693412
• 摩尔折射率: 119.461 cm^3
• 极化性: 46.069614 Å^3
• 极化表面积: 53.52 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: 1
• Log P: 2.59
• LOG S: -3.33
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6