1-({[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}methyl)cyclohexan-1-ol

• ChemBase编号: 661985
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(nc(cc(n1)CC)NCC1(O)CCCCC1)N1CCOCC1
• Canonical SMILES: CCc1cc(NCC2(O)CCCCC2)nc(n1)N1CCOCC1
• InChI: InChI=1S/C17H28N4O2/c1-2-14-12-15(18-13-17(22)6-4-3-5-7-17)20-16(19-14)21-8-10-23-11-9-21/h12,22H,2-11,13H2,1H3,(H,18,19,20)
• InChIKey: IZRQSEAXAQNQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}methyl)cyclohexan-1-ol
• IUPAC传统名: 1-({[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}methyl)cyclohexan-1-ol
• 别名: 1-{[(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)amino]methyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.405424
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.86715084
• LogD (pH = 7.4): 2.1883507
• Log P: 2.5501437
• 摩尔折射率: 93.0932 cm^3
• 极化性: 34.542084 Å^3
• 极化表面积: 70.51 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: 3.35
• LOG S: -4.39
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5