4-[5-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)pyrimidin-2-yl]morpholine

• ChemBase编号: 861319
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: C(=O)(N1C(C=CC1)CC)c1cnc(nc1)N1CCOCC1
• Canonical SMILES: CCC1C=CCN1C(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C15H20N4O2/c1-2-13-4-3-5-19(13)14(20)12-10-16-15(17-11-12)18-6-8-21-9-7-18/h3-4,10-11,13H,2,5-9H2,1H3
• InChIKey: ZMINABYJTJQGDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)pyrimidin-2-yl]morpholine
• IUPAC传统名: 4-[5-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)pyrimidin-2-yl]morpholine
• 别名: 4-{5-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]pyrimidin-2-yl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2107962
• LogD (pH = 7.4): 1.2108449
• Log P: 1.2108455
• 摩尔折射率: 82.3356 cm^3
• 极化性: 29.949377 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.73
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3