3-(dimethyl-1,2-oxazol-4-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide

• ChemBase编号: 522827
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(c(onc1C)C)CCC(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(CCc1c(C)noc1C)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H23N5O3/c1-12-15(13(2)25-21-12)3-4-17(23)18-10-14-9-16(20-11-19-14)22-5-7-24-8-6-22/h9,11H,3-8,10H2,1-2H3,(H,18,23)
• InChIKey: QKMSSHNZROCVFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide
• 别名: 3-(3,5-dimethyl-4-isoxazolyl)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.628422
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5091723
• LogD (pH = 7.4): 0.53388417
• Log P: 0.5342087
• 摩尔折射率: 94.44 cm^3
• 极化性: 34.74788 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: -0.96
• LOG S: -2.21
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6