1-(2-{[(1S,2S)-2-(benzyloxy)cyclohexyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 859681
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(nc(nc1)N[C@@H]1[C@@H](OCc2ccccc2)CCCC1)C)C(=O)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)N[C@H]1CCCC[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-14-17(15(2)24)12-21-20(22-14)23-18-10-6-7-11-19(18)25-13-16-8-4-3-5-9-16/h3-5,8-9,12,18-19H,6-7,10-11,13H2,1-2H3,(H,21,22,23)/t18-,19-/m0/s1
• InChIKey: WVTRAMKPMLTFNY-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(1S,2S)-2-(benzyloxy)cyclohexyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[(1S,2S)-2-(benzyloxy)cyclohexyl]amino}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-(2-{[(1S,2S)-2-(benzyloxy)cyclohexyl]amino}-4-methylpyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 13.686906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9804587
• LogD (pH = 7.4): 2.9822607
• Log P: 2.9822838
• 摩尔折射率: 99.5959 cm^3
• 极化性: 37.624054 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 3.34
• LOG S: -4.92
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6