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

• ChemBase编号: 507090
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: c1(C(=O)NCCc2oc(cc2)C)cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCc1ccc(o1)C
• InChI: InChI=1S/C14H17N3O2/c1-3-13-16-8-11(9-17-13)14(18)15-7-6-12-5-4-10(2)19-12/h4-5,8-9H,3,6-7H2,1-2H3,(H,15,18)
• InChIKey: QFAHANHKBSXZOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1975155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.227957
• LogD (pH = 7.4): 1.2279688
• Log P: 1.2279695
• 摩尔折射率: 72.9673 cm^3
• 极化性: 26.908285 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.2
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5