N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-hydroxy-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 414027
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(C(=O)N(Cc2onc(c2)CC)C)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)C
• InChI: InChI=1S/C19H20N4O3/c1-4-14-9-15(26-22-14)11-23(3)19(25)16-10-20-17(21-18(16)24)13-7-5-12(2)6-8-13/h5-10H,4,11H2,1-3H3,(H,20,21,24)
• InChIKey: FVGSUIZUGVFJSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-hydroxy-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-hydroxy-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-4-hydroxy-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.784774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0580063
• LogD (pH = 7.4): 4.0578394
• Log P: 4.0580134
• 摩尔折射率: 109.4913 cm^3
• 极化性: 36.896248 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.16
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 5