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

• ChemBase编号: 864182
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12c(n[nH]c1CCN(c1nc(nc(c1)CC)N(C)C)C2)c1noc(c1)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCc2c(C1)c(n[nH]2)c1noc(c1)C
• InChI: InChI=1S/C18H23N7O/c1-5-12-9-16(20-18(19-12)24(3)4)25-7-6-14-13(10-25)17(22-21-14)15-8-11(2)26-23-15/h8-9H,5-7,10H2,1-4H3,(H,21,22)
• InChIKey: CIPUZUFWCUPTAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1833315
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4390359
• LogD (pH = 7.4): 2.7621567
• Log P: 3.1138508
• 摩尔折射率: 103.6388 cm^3
• 极化性: 37.93322 Å^3
• 极化表面积: 86.97 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: 3.24
• LOG S: -4.54
• 极化表面积: 86.97 Å^2
• 可自由旋转的化学键: 4