1-(2-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 658594
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(nc(nc(c1)C1CN(CCN2C(=O)CCC2)CCC1)C)N1CCOCC1
• Canonical SMILES: O=C1CCCN1CCN1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C20H31N5O2/c1-16-21-18(14-19(22-16)24-10-12-27-13-11-24)17-4-2-6-23(15-17)8-9-25-7-3-5-20(25)26/h14,17H,2-13,15H2,1H3
• InChIKey: UIXXNTRSLRHWQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{3-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0008874
• LogD (pH = 7.4): 0.80730855
• Log P: 1.356758
• 摩尔折射率: 106.5127 cm^3
• 极化性: 40.23717 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.38
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5