N-[(2-aminopyrimidin-5-yl)methyl]-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 737115
• 分子式: C22H21N5O4
• 平均质量: 419.43324
• 单一同位素质量: 419.15935418
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)N(Cc1cnc(nc1)N)C
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N(Cc1cnc(nc1)N)C
• InChI: InChI=1S/C22H21N5O4/c1-27(11-14-9-24-22(23)25-10-14)21(28)19-12-31-20(26-19)13-30-18-6-4-15-3-5-17(29-2)7-16(15)8-18/h3-10,12H,11,13H2,1-2H3,(H2,23,24,25)
• InChIKey: IOXRDUOERGLCRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[(2-aminopyrimidin-5-yl)methyl]-2-{[(7-methoxy-2-naphthyl)oxy]methyl}-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.580029
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7191877
• LogD (pH = 7.4): 1.7215464
• Log P: 1.7215766
• 摩尔折射率: 114.5067 cm^3
• 极化性: 43.90896 Å^3
• 极化表面积: 116.6 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: 7
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.67
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 7