2-(ethylamino)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide

• ChemBase编号: 595758
• 分子式: C15H17FN4O2
• 平均质量: 304.3194832
• 单一同位素质量: 304.13355402
• SMILES: C(=O)(c1cnc(nc1)NCC)NC(c1ccc(cc1)F)CO
• Canonical SMILES: OCC(c1ccc(cc1)F)NC(=O)c1cnc(nc1)NCC
• InChI: InChI=1S/C15H17FN4O2/c1-2-17-15-18-7-11(8-19-15)14(22)20-13(9-21)10-3-5-12(16)6-4-10/h3-8,13,21H,2,9H2,1H3,(H,20,22)(H,17,18,19)
• InChIKey: JWRDEKMQIYXXDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.742092
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8691749
• LogD (pH = 7.4): 0.86926275
• Log P: 0.869264
• 摩尔折射率: 82.3773 cm^3
• 极化性: 29.821882 Å^3
• 极化表面积: 87.14 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: 3
• Log P: 1.01
• LOG S: -2.28
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6