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

• ChemBase编号: 371596
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: n1c(onc1CCOC)C(NC(=O)c1c(nc(nc1)c1cc(ccc1)C)O)C
• Canonical SMILES: COCCc1noc(n1)C(NC(=O)c1cnc(nc1O)c1cccc(c1)C)C
• InChI: InChI=1S/C19H21N5O4/c1-11-5-4-6-13(9-11)16-20-10-14(18(26)23-16)17(25)21-12(2)19-22-15(24-28-19)7-8-27-3/h4-6,9-10,12H,7-8H2,1-3H3,(H,21,25)(H,20,23,26)
• InChIKey: QOLVEAPHPLJUGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.7744
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.6233659
• LogD (pH = 7.4): 3.6231918
• Log P: 3.6233697
• 摩尔折射率: 114.2709 cm^3
• 极化性: 38.604378 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: 1.81
• LOG S: -3.54
• 极化表面积: 123.26 Å^2
• 可自由旋转的化学键: 7