2-[3-(dimethyl-1,2-oxazol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-ethyl-N-methylpyrimidin-4-amine

• ChemBase编号: 643171
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(c2c([nH]n1)CCN(c1nc(N(CC)C)ccn1)C2)c1c(onc1C)C
• Canonical SMILES: CCN(c1ccnc(n1)N1CCc2c(C1)c(n[nH]2)c1c(C)noc1C)C
• InChI: InChI=1S/C18H23N7O/c1-5-24(4)15-6-8-19-18(20-15)25-9-7-14-13(10-25)17(22-21-14)16-11(2)23-26-12(16)3/h6,8H,5,7,9-10H2,1-4H3,(H,21,22)
• InChIKey: BDEZSJZMVOMWDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethyl-1,2-oxazol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-ethyl-N-methylpyrimidin-4-amine
• IUPAC传统名: 2-[3-(dimethyl-1,2-oxazol-4-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-ethyl-N-methylpyrimidin-4-amine
• 别名: 2-[3-(3,5-dimethylisoxazol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-N-ethyl-N-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.519442
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2324017
• LogD (pH = 7.4): 2.2691548
• Log P: 2.3842726
• 摩尔折射率: 104.1325 cm^3
• 极化性: 37.928013 Å^3
• 极化表面积: 86.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.66
• 极化表面积: 86.97 Å^2
• 可自由旋转的化学键: 4