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

• ChemBase编号: 847351
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(c(n(nc1C)CCC)C)CNc1c2c(onc2C)ncn1
• Canonical SMILES: CCCn1nc(c(c1C)CNc1ncnc2c1c(C)no2)C
• InChI: InChI=1S/C15H20N6O/c1-5-6-21-11(4)12(9(2)19-21)7-16-14-13-10(3)20-22-15(13)18-8-17-14/h8H,5-7H2,1-4H3,(H,16,17,18)
• InChIKey: WAPHAUYOFPVXKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.014273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3553078
• LogD (pH = 7.4): 1.3617393
• Log P: 1.3618217
• 摩尔折射率: 98.0732 cm^3
• 极化性: 31.513071 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 1.87
• LOG S: -3.91
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5