N-[2-(furan-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 733890
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: c1(ncc(C(=O)NCCc2occc2)cn1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCc1ccco1
• InChI: InChI=1S/C16H14N4O2/c21-16(18-7-5-14-4-2-8-22-14)13-10-19-15(20-11-13)12-3-1-6-17-9-12/h1-4,6,8-11H,5,7H2,(H,18,21)
• InChIKey: CNWWJJLIXVSUNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(2-furyl)ethyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.094314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.023726
• LogD (pH = 7.4): 1.0319403
• Log P: 1.0320472
• 摩尔折射率: 91.8205 cm^3
• 极化性: 30.903189 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.25
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5