1-(2-{[3-(cyclohexyloxy)-2-hydroxypropyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 377904
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(c(nc(nc1)NCC(COC1CCCCC1)O)C)C(=O)C
• Canonical SMILES: OC(CNc1ncc(c(n1)C)C(=O)C)COC1CCCCC1
• InChI: InChI=1S/C16H25N3O3/c1-11-15(12(2)20)9-18-16(19-11)17-8-13(21)10-22-14-6-4-3-5-7-14/h9,13-14,21H,3-8,10H2,1-2H3,(H,17,18,19)
• InChIKey: BNMBCJOLWSKOGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[3-(cyclohexyloxy)-2-hydroxypropyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[3-(cyclohexyloxy)-2-hydroxypropyl]amino}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-(2-{[3-(cyclohexyloxy)-2-hydroxypropyl]amino}-4-methylpyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 13.7661
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0103049
• LogD (pH = 7.4): 1.0122523
• Log P: 1.0122774
• 摩尔折射率: 85.8766 cm^3
• 极化性: 32.364635 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.83
• LOG S: -2.81
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 7