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

• ChemBase编号: 840982
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: n1c(nc(cc1N1CCC(NC2C(=O)NCC2)CC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCC(CC1)NC1CCNC1=O
• InChI: InChI=1S/C19H30N6O2/c1-2-14-13-17(23-19(22-14)25-9-11-27-12-10-25)24-7-4-15(5-8-24)21-16-3-6-20-18(16)26/h13,15-16,21H,2-12H2,1H3,(H,20,26)
• InChIKey: BZFZITMDFSKOEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-yl}amino)pyrrolidin-2-one
• IUPAC传统名: 3-({1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-yl}amino)pyrrolidin-2-one
• 别名: 3-{[1-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]amino}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.827606
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.877136
• LogD (pH = 7.4): -1.0687615
• Log P: 0.7913383
• 摩尔折射率: 105.7335 cm^3
• 极化性: 39.62614 Å^3
• 极化表面积: 82.62 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: 2
• Log P: -0.39
• LOG S: -2.91
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5