1-ethyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-methylpiperidine-3-carboxamide

• ChemBase编号: 485441
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: C1(C(=O)NCCc2nc(nc(c2)O)C)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C16H26N4O2/c1-4-20-9-5-7-16(3,11-20)15(22)17-8-6-13-10-14(21)19-12(2)18-13/h10H,4-9,11H2,1-3H3,(H,17,22)(H,18,19,21)
• InChIKey: VYIMZCUBASSPET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.06516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.774282
• LogD (pH = 7.4): -0.5560067
• Log P: 1.7708323
• 摩尔折射率: 86.5574 cm^3
• 极化性: 33.18017 Å^3
• 极化表面积: 78.35 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: 2
• Log P: -0.22
• LOG S: -2.56
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5