N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase编号: 391445
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1c(nc(cc1N)O)CCNC(=O)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCCc1nc(N)cc(n1)O
• InChI: InChI=1S/C15H25N5O2/c1-2-20-7-4-11(5-8-20)9-14(21)17-6-3-13-18-12(16)10-15(22)19-13/h10-11H,2-9H2,1H3,(H,17,21)(H3,16,18,19,22)
• InChIKey: SBPIGGVNDLEIPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide
• 别名: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-2-(1-ethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.082172
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.4210284
• LogD (pH = 7.4): -0.7834644
• Log P: 0.8714213
• 摩尔折射率: 87.2079 cm^3
• 极化性: 32.564945 Å^3
• 极化表面积: 104.37 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: 5
• 质子供体: 3
• Log P: -0.28
• LOG S: -2.51
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 6