2-(ethylamino)-N-{[5-(4-fluorophenyl)furan-2-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 731580
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: c1(oc(cc1)CNC(=O)c1cnc(nc1)NCC)c1ccc(cc1)F
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1ccc(o1)c1ccc(cc1)F
• InChI: InChI=1S/C18H17FN4O2/c1-2-20-18-22-9-13(10-23-18)17(24)21-11-15-7-8-16(25-15)12-3-5-14(19)6-4-12/h3-10H,2,11H2,1H3,(H,21,24)(H,20,22,23)
• InChIKey: CPKMTQGLNFWOCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-{[5-(4-fluorophenyl)furan-2-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-{[5-(4-fluorophenyl)furan-2-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-{[5-(4-fluorophenyl)-2-furyl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.50064
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1269827
• LogD (pH = 7.4): 2.1270707
• Log P: 2.127072
• 摩尔折射率: 93.8194 cm^3
• 极化性: 35.11111 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.8
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6