1-{[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]methyl}cyclohexan-1-ol

• ChemBase编号: 829709
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1c(c(c(nc1N)C)CC)NCC1(O)CCCCC1
• Canonical SMILES: CCc1c(NCC2(O)CCCCC2)nc(nc1C)N
• InChI: InChI=1S/C14H24N4O/c1-3-11-10(2)17-13(15)18-12(11)16-9-14(19)7-5-4-6-8-14/h19H,3-9H2,1-2H3,(H3,15,16,17,18)
• InChIKey: MNUTUGPBOUXXQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]methyl}cyclohexan-1-ol
• IUPAC传统名: 1-{[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]methyl}cyclohexan-1-ol
• 别名: 1-{[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]methyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.405227
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.29289582
• LogD (pH = 7.4): 1.5259975
• Log P: 2.0891287
• 摩尔折射率: 79.3058 cm^3
• 极化性: 28.968044 Å^3
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.0
• LOG S: -3.14
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 4