2-(4-fluorophenoxymethyl)-4-hydroxy-N-[2-(2-oxoimidazolidin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 419496
• 分子式: C17H18FN5O4
• 平均质量: 375.3543232
• 单一同位素质量: 375.1342823
• SMILES: c1(c(nc(nc1)COc1ccc(F)cc1)O)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: Fc1ccc(cc1)OCc1ncc(c(n1)O)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C17H18FN5O4/c18-11-1-3-12(4-2-11)27-10-14-21-9-13(16(25)22-14)15(24)19-5-7-23-8-6-20-17(23)26/h1-4,9H,5-8,10H2,(H,19,24)(H,20,26)(H,21,22,25)
• InChIKey: QSAMJSKETAQSCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-4-hydroxy-N-[2-(2-oxoimidazolidin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-4-hydroxy-N-[2-(2-oxoimidazolidin-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-[(4-fluorophenoxy)methyl]-4-hydroxy-N-[2-(2-oxoimidazolidin-1-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.56947
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.305527
• LogD (pH = 7.4): 1.3052456
• Log P: 1.3055307
• 摩尔折射率: 93.6894 cm^3
• 极化性: 34.78272 Å^3
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.84
• LOG S: -2.65
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 7