N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 842382
• 分子式: C18H21N9
• 平均质量: 363.41964
• 单一同位素质量: 363.19199172
• SMILES: c12nc(nc(c1cnn2C)NCCCn1nc(nc1C)C)c1ccncc1
• Canonical SMILES: Cc1nn(c(n1)C)CCCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C18H21N9/c1-12-22-13(2)27(25-12)10-4-7-20-17-15-11-21-26(3)18(15)24-16(23-17)14-5-8-19-9-6-14/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,20,23,24)
• InChIKey: HXBXAXKUSDFLCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.210434
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4288409
• LogD (pH = 7.4): 1.4318582
• Log P: 1.4318968
• 摩尔折射率: 137.7645 cm^3
• 极化性: 38.960262 Å^3
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.32
• LOG S: -3.54
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 6