(3S,4S)-1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-(dimethylamino)pyrrolidin-3-ol

• ChemBase编号: 680257
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(c2c(nc(n1)c1ncccc1)n(nc2C)C)N1C[C@@H]([C@H](C1)O)N(C)C
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)c1nc(nc2c1c(C)nn2C)c1ccccn1)C
• InChI: InChI=1S/C18H23N7O/c1-11-15-17(24(4)22-11)20-16(12-7-5-6-8-19-12)21-18(15)25-9-13(23(2)3)14(26)10-25/h5-8,13-14,26H,9-10H2,1-4H3/t13-,14-/m0/s1
• InChIKey: ZXVSGOLZLVBDSL-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-(dimethylamino)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-(dimethylamino)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-(1,3-dimethyl-6-pyridin-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.169172
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2760693
• LogD (pH = 7.4): 0.5039609
• Log P: 1.6296577
• 摩尔折射率: 121.8046 cm^3
• 极化性: 38.705692 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: -0.84
• LOG S: -1.2
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 3