3-(2-{[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}ethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 571396
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: n1c(nc(c(c1NCCN1C(=O)OCC1)C)C)N1CCCC1
• Canonical SMILES: O=C1OCCN1CCNc1nc(nc(c1C)C)N1CCCC1
• InChI: InChI=1S/C15H23N5O2/c1-11-12(2)17-14(19-6-3-4-7-19)18-13(11)16-5-8-20-9-10-22-15(20)21/h3-10H2,1-2H3,(H,16,17,18)
• InChIKey: DKLIMFDKGUWMJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}ethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}ethyl)-1,3-oxazolidin-2-one
• 别名: 3-{2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.028574515
• LogD (pH = 7.4): 1.2942305
• Log P: 1.6476951
• 摩尔折射率: 86.7228 cm^3
• 极化性: 31.404802 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.93
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5