2-methyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 602897
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(nc(nc2c1CNC2)C)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNc1nc(C)nc2c1CNC2)C
• InChI: InChI=1S/C15H21N5O/c1-9(2)4-12-5-11(20-21-12)6-17-15-13-7-16-8-14(13)18-10(3)19-15/h5,9,16H,4,6-8H2,1-3H3,(H,17,18,19)
• InChIKey: BGXURPFIOGLFIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(5-isobutyl-3-isoxazolyl)methyl]-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.007685
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.00805113
• LogD (pH = 7.4): 1.5928594
• Log P: 1.9044964
• 摩尔折射率: 83.4901 cm^3
• 极化性: 30.626104 Å^3
• 极化表面积: 75.87 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: 0.88
• LOG S: -1.04
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5