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

• ChemBase编号: 659293
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: C1(C(=O)NCc2nc(nc(c2)O)C)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C15H24N4O2/c1-4-19-7-5-6-15(3,10-19)14(21)16-9-12-8-13(20)18-11(2)17-12/h8H,4-7,9-10H2,1-3H3,(H,16,21)(H,17,18,20)
• InChIKey: KMNIRWAMZUKJDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.006253
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9501534
• LogD (pH = 7.4): -0.6801004
• Log P: 1.5800519
• 摩尔折射率: 81.858 cm^3
• 极化性: 31.341047 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.13
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4