4-hydroxy-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 487460
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: n1c(c(C(=O)NCc2nc(no2)CCOC)cnc1c1ccc(cc1)C)O
• Canonical SMILES: COCCc1noc(n1)CNC(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C18H19N5O4/c1-11-3-5-12(6-4-11)16-19-9-13(18(25)22-16)17(24)20-10-15-21-14(23-27-15)7-8-26-2/h3-6,9H,7-8,10H2,1-2H3,(H,20,24)(H,19,22,25)
• InChIKey: PNUCYPHDMUNHAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.776183
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.09887
• LogD (pH = 7.4): 3.0986967
• Log P: 3.0988739
• 摩尔折射率: 109.777 cm^3
• 极化性: 36.77224 Å^3
• 极化表面积: 123.26 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: 8
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.14
• 极化表面积: 123.26 Å^2
• 可自由旋转的化学键: 7