1-[2-({[2-(ethylamino)pyrimidin-5-yl]methyl}(methyl)amino)ethyl]cyclopentan-1-ol

• ChemBase编号: 463956
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(ncc(cn1)CN(CCC1(O)CCCC1)C)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN(CCC1(O)CCCC1)C
• InChI: InChI=1S/C15H26N4O/c1-3-16-14-17-10-13(11-18-14)12-19(2)9-8-15(20)6-4-5-7-15/h10-11,20H,3-9,12H2,1-2H3,(H,16,17,18)
• InChIKey: SICHNDNREVGVPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-(ethylamino)pyrimidin-5-yl]methyl}(methyl)amino)ethyl]cyclopentan-1-ol
• IUPAC传统名: 1-[2-({[2-(ethylamino)pyrimidin-5-yl]methyl}(methyl)amino)ethyl]cyclopentan-1-ol
• 别名: 1-{2-[{[2-(ethylamino)pyrimidin-5-yl]methyl}(methyl)amino]ethyl}cyclopentanol

理论计算性质

JChem

• Acid pKa: 14.718749
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.407301
• LogD (pH = 7.4): 0.3644621
• Log P: 1.1478326
• 摩尔折射率: 83.6139 cm^3
• 极化性: 31.347649 Å^3
• 极化表面积: 61.28 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: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -1.39
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7