N,N-dimethyl-1-[3-({1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 715079
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c12c(n(nc2)C)ncnc1Nc1cc(C(=O)N2CC(CC2)N(C)C)ccc1
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1cccc(c1)Nc1ncnc2c1cnn2C)C
• InChI: InChI=1S/C19H23N7O/c1-24(2)15-7-8-26(11-15)19(27)13-5-4-6-14(9-13)23-17-16-10-22-25(3)18(16)21-12-20-17/h4-6,9-10,12,15H,7-8,11H2,1-3H3,(H,20,21,23)
• InChIKey: ZFUYPARSHQLKPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[3-({1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-[3-({1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)benzoyl]pyrrolidin-3-amine
• 别名: N-(3-{[3-(dimethylamino)-1-pyrrolidinyl]carbonyl}phenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.712128
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3233945
• LogD (pH = 7.4): -0.2707281
• Log P: 1.1631576
• 摩尔折射率: 116.1632 cm^3
• 极化性: 39.36456 Å^3
• 极化表面积: 79.18 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: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.44
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3