(3S,4S)-4-(dimethylamino)-1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 446520
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(c2c(nc(n1)c1cnccc1)n(nc2)C)N1C[C@@H]([C@H](C1)O)N(C)C
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)c1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C17H21N7O/c1-22(2)13-9-24(10-14(13)25)17-12-8-19-23(3)16(12)20-15(21-17)11-5-4-6-18-7-11/h4-8,13-14,25H,9-10H2,1-3H3/t13-,14-/m0/s1
• InChIKey: KFYMHSVJMVAXNG-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.169173
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8791735
• LogD (pH = 7.4): -0.09221054
• Log P: 1.0418168
• 摩尔折射率: 117.5851 cm^3
• 极化性: 36.93697 Å^3
• 极化表面积: 83.2 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: 6
• 质子供体: 1
• Log P: -1.3
• LOG S: -0.87
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 3