N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 709367
• 分子式: C13H15N3O2
• 平均质量: 245.2771
• 单一同位素质量: 245.11642674
• SMILES: c1(nc(cc(n1)C)C)CCNC(=O)c1occc1
• Canonical SMILES: Cc1cc(C)nc(n1)CCNC(=O)c1ccco1
• InChI: InChI=1S/C13H15N3O2/c1-9-8-10(2)16-12(15-9)5-6-14-13(17)11-4-3-7-18-11/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)
• InChIKey: YOEUCWFIHFLUSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]furan-2-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.024094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89927644
• LogD (pH = 7.4): 0.9000282
• Log P: 0.90003794
• 摩尔折射率: 67.094 cm^3
• 极化性: 25.074919 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -3.82
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4