2-(morpholin-4-yl)-N-(1,2-oxazol-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 324308
• 分子式: C13H15N5O3
• 平均质量: 289.2899
• 单一同位素质量: 289.11748937
• SMILES: c1(ncc(C(=O)NCc2nocc2)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)NCc1ccon1
• InChI: InChI=1S/C13H15N5O3/c19-12(14-9-11-1-4-21-17-11)10-7-15-13(16-8-10)18-2-5-20-6-3-18/h1,4,7-8H,2-3,5-6,9H2,(H,14,19)
• InChIKey: JDGOCJZXTGRKHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-(1,2-oxazol-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-(1,2-oxazol-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-2-morpholin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.414264
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.13717952
• LogD (pH = 7.4): -0.13712937
• Log P: -0.13712835
• 摩尔折射率: 75.6789 cm^3
• 极化性: 27.394459 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.33
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 4