3-(2-methylpropyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 637808
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1ncnc(c1)N1CCOCC1)C
• InChI: InChI=1S/C17H23N5O3/c1-12(2)7-13-8-15(25-21-13)17(23)18-10-14-9-16(20-11-19-14)22-3-5-24-6-4-22/h8-9,11-12H,3-7,10H2,1-2H3,(H,18,23)
• InChIKey: WWZVSODDYKUGDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2-methylpropyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.309355
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2370735
• LogD (pH = 7.4): 1.261667
• Log P: 1.2620381
• 摩尔折射率: 94.2919 cm^3
• 极化性: 34.624992 Å^3
• 极化表面积: 93.38 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: 6
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.92
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6