2-ethyl-N-[(5-methylfuran-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 457750
• 分子式: C13H15N3O2
• 平均质量: 245.2771
• 单一同位素质量: 245.11642674
• SMILES: c1(C(=O)NCc2oc(cc2)C)cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C13H15N3O2/c1-3-12-14-6-10(7-15-12)13(17)16-8-11-5-4-9(2)18-11/h4-7H,3,8H2,1-2H3,(H,16,17)
• InChIKey: LPUQPGCRKMFIDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(5-methylfuran-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(5-methylfuran-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[(5-methyl-2-furyl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.99646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1549016
• LogD (pH = 7.4): 1.154913
• Log P: 1.1549141
• 摩尔折射率: 68.1019 cm^3
• 极化性: 25.072575 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: 1.37
• LOG S: -2.16
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4