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

• ChemBase编号: 646739
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c1(c2c(onc2C)ncn1)NC(c1n(ccn1)C)C(C)C
• Canonical SMILES: CC(C(c1nccn1C)Nc1ncnc2c1c(C)no2)C
• InChI: InChI=1S/C14H18N6O/c1-8(2)11(13-15-5-6-20(13)4)18-12-10-9(3)19-21-14(10)17-7-16-12/h5-8,11H,1-4H3,(H,16,17,18)
• InChIKey: ZJXGDWRXWNSTPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.108831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8467642
• LogD (pH = 7.4): 1.3433605
• Log P: 1.3583317
• 摩尔折射率: 80.824 cm^3
• 极化性: 29.839514 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: 0.98
• LOG S: -3.17
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4