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

• ChemBase编号: 457441
• 分子式: C17H16FN5O3
• 平均质量: 357.3390432
• 单一同位素质量: 357.12371762
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(Cc1cnc(nc1)N)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N(Cc1cnc(nc1)N)C
• InChI: InChI=1S/C17H16FN5O3/c1-23(8-11-6-20-17(19)21-7-11)16(24)14-9-26-15(22-14)10-25-13-4-2-3-12(18)5-13/h2-7,9H,8,10H2,1H3,(H2,19,20,21)
• InChIKey: JJKUJTLOXDEEMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-2-(3-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-2-(3-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[(2-aminopyrimidin-5-yl)methyl]-2-[(3-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): 1.0300843
• LogD (pH = 7.4): 1.0324428
• Log P: 1.032473
• 摩尔折射率: 91.8097 cm^3
• 极化性: 33.686287 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: -0.92
• LOG S: -2.33
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 6