2-ethyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 368501
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: n1c(cc(nc1C)CCNC(=O)c1cnc(nc1)CC)O
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C14H17N5O2/c1-3-12-16-7-10(8-17-12)14(21)15-5-4-11-6-13(20)19-9(2)18-11/h6-8H,3-5H2,1-2H3,(H,15,21)(H,18,19,20)
• InChIKey: QWAURLPTWSIMCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.98152
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2260524
• LogD (pH = 7.4): 1.2260667
• Log P: 1.226078
• 摩尔折射率: 78.3216 cm^3
• 极化性: 28.890524 Å^3
• 极化表面积: 100.89 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: 6
• 质子供体: 2
• Log P: -1.38
• LOG S: -1.43
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 5