1-tert-butyl-4-{[methyl({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl})amino]methyl}pyrrolidin-2-one

• ChemBase编号: 529267
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c12nc(oc1ncnc2N(CC1CN(C(=O)C1)C(C)(C)C)C)C
• Canonical SMILES: O=C1CC(CN1C(C)(C)C)CN(c1ncnc2c1nc(o2)C)C
• InChI: InChI=1S/C16H23N5O2/c1-10-19-13-14(17-9-18-15(13)23-10)20(5)7-11-6-12(22)21(8-11)16(2,3)4/h9,11H,6-8H2,1-5H3
• InChIKey: HOTZNAGDHXBWGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-{[methyl({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-{[methyl({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl})amino]methyl}pyrrolidin-2-one
• 别名: 1-tert-butyl-4-{[methyl(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7756204
• LogD (pH = 7.4): 0.7758349
• Log P: 0.77583766
• 摩尔折射率: 87.5232 cm^3
• 极化性: 33.206707 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.86
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4