3-methyl-4-{2-[(propan-2-yl)amino]pyrimidin-5-yl}-4H,5H,6H,7H-[1,2]oxazolo[5,4-b]pyridin-6-one

• ChemBase编号: 719045
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c12c(C(c3cnc(nc3)NC(C)C)CC(=O)N1)c(no2)C
• Canonical SMILES: CC(Nc1ncc(cn1)C1CC(=O)Nc2c1c(C)no2)C
• InChI: InChI=1S/C14H17N5O2/c1-7(2)17-14-15-5-9(6-16-14)10-4-11(20)18-13-12(10)8(3)19-21-13/h5-7,10H,4H2,1-3H3,(H,18,20)(H,15,16,17)
• InChIKey: VUWWCNAYUNWSMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-{2-[(propan-2-yl)amino]pyrimidin-5-yl}-4H,5H,6H,7H-[1,2]oxazolo[5,4-b]pyridin-6-one
• IUPAC传统名: 4-[2-(isopropylamino)pyrimidin-5-yl]-3-methyl-4H,5H,7H-[1,2]oxazolo[5,4-b]pyridin-6-one
• 别名: 4-[2-(isopropylamino)pyrimidin-5-yl]-3-methyl-4,7-dihydroisoxazolo[5,4-b]pyridin-6(5H)-one

理论计算性质

JChem

• 极化性: 28.596155 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.094976
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.52229416
• LogD (pH = 7.4): 0.5158217
• Log P: 0.5240853
• 摩尔折射率: 80.0878 cm^3

Provided by Chembridge

• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.24