3,6-dimethyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 735134
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c12c(c(nc(n1)C)NC(Cc1ncccc1C)C)c(no2)C
• Canonical SMILES: CC(Nc1nc(C)nc2c1c(C)no2)Cc1ncccc1C
• InChI: InChI=1S/C16H19N5O/c1-9-6-5-7-17-13(9)8-10(2)18-15-14-11(3)21-22-16(14)20-12(4)19-15/h5-7,10H,8H2,1-4H3,(H,18,19,20)
• InChIKey: HNCGOYYSRXMOST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3,6-dimethyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3,6-dimethyl-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.07202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1211655
• LogD (pH = 7.4): 2.591422
• Log P: 2.6031094
• 摩尔折射率: 86.2607 cm^3
• 极化性: 31.96028 Å^3
• 极化表面积: 76.73 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: 1
• Log P: 1.88
• LOG S: -2.95
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4