N-[(2-aminopyrimidin-5-yl)methyl]-2-(2-chloro-4-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 326069
• 分子式: C17H15ClFN5O3
• 平均质量: 391.7841032
• 单一同位素质量: 391.08474527
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1cnc(nc1)N)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N(Cc1cnc(nc1)N)C
• InChI: InChI=1S/C17H15ClFN5O3/c1-24(7-10-5-21-17(20)22-6-10)16(25)13-8-27-15(23-13)9-26-14-3-2-11(19)4-12(14)18/h2-6,8H,7,9H2,1H3,(H2,20,21,22)
• InChIKey: VQQAYBXCCUWSBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-2-(2-chloro-4-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-2-(2-chloro-4-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[(2-aminopyrimidin-5-yl)methyl]-2-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.580029
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6341289
• LogD (pH = 7.4): 1.6364875
• Log P: 1.6365176
• 摩尔折射率: 96.6145 cm^3
• 极化性: 35.65711 Å^3
• 极化表面积: 107.37 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: 6
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.68
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 6