3-methyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 481174
• 分子式: C13H16N6O
• 平均质量: 272.30574
• 单一同位素质量: 272.13855916
• SMILES: c1(c2c(onc2C)ncn1)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)Nc1ncnc2c1c(C)no2
• InChI: InChI=1S/C13H16N6O/c1-4-9(10-5-6-16-19(10)3)17-12-11-8(2)18-20-13(11)15-7-14-12/h5-7,9H,4H2,1-3H3,(H,14,15,17)
• InChIKey: JHHWWSSGOKITGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3-methyl-N-[1-(2-methylpyrazol-3-yl)propyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3-methyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.864366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0062478
• LogD (pH = 7.4): 1.0106025
• Log P: 1.0106584
• 摩尔折射率: 87.8797 cm^3
• 极化性: 27.99756 Å^3
• 极化表面积: 81.66 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: 0.77
• LOG S: -2.71
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4