N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-ethyl-3-methylpiperidine-3-carboxamide

• ChemBase编号: 691220
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: C1(C(=O)NCCc2nc(cc(n2)O)N)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCc1nc(N)cc(n1)O
• InChI: InChI=1S/C15H25N5O2/c1-3-20-8-4-6-15(2,10-20)14(22)17-7-5-12-18-11(16)9-13(21)19-12/h9H,3-8,10H2,1-2H3,(H,17,22)(H3,16,18,19,21)
• InChIKey: AWFYXJZYODGEDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-ethyl-3-methylpiperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-ethyl-3-methylpiperidine-3-carboxamide
• 别名: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-1-ethyl-3-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.121192
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1298494
• LogD (pH = 7.4): -0.911949
• Log P: 1.4157666
• 摩尔折射率: 86.9798 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.04
• LOG S: -2.79
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 5