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

• ChemBase编号: 763987
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(nc(cc(n1)CC)NCCCN1C(=O)CCC1)N1CCOCC1
• Canonical SMILES: CCc1cc(NCCCN2CCCC2=O)nc(n1)N1CCOCC1
• InChI: InChI=1S/C17H27N5O2/c1-2-14-13-15(18-6-4-8-21-7-3-5-16(21)23)20-17(19-14)22-9-11-24-12-10-22/h13H,2-12H2,1H3,(H,18,19,20)
• InChIKey: HTJLNTFZQKLHNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6441984
• LogD (pH = 7.4): 0.67374265
• Log P: 1.0497081
• 摩尔折射率: 95.9481 cm^3
• 极化性: 35.146374 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.43
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7