N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 392142
• 分子式: C20H18N6O3
• 平均质量: 390.39532
• 单一同位素质量: 390.14403847
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)N(Cc1cnc(nc1)N)C
• Canonical SMILES: Nc1ncc(cn1)CN(C(=O)c1coc(n1)COc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C20H18N6O3/c1-26(10-13-8-23-20(21)24-9-13)19(27)17-11-29-18(25-17)12-28-15-4-5-16-14(7-15)3-2-6-22-16/h2-9,11H,10,12H2,1H3,(H2,21,23,24)
• InChIKey: IDWONCRWIDIOGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-2-[(quinolin-6-yloxy)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): 0.9929452
• LogD (pH = 7.4): 1.0466952
• Log P: 1.0474257
• 摩尔折射率: 105.5146 cm^3
• 极化性: 40.50694 Å^3
• 极化表面积: 120.26 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: 7
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.51
• 极化表面积: 120.26 Å^2
• 可自由旋转的化学键: 6