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

• ChemBase编号: 653372
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(c2c(nc(n1)c1cnccc1)n(nc2)C)N1C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)c1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C19H23N7O/c1-24-18-14(10-21-24)19(23-17(22-18)13-5-4-6-20-9-13)26-11-15(16(27)12-26)25-7-2-3-8-25/h4-6,9-10,15-16,27H,2-3,7-8,11-12H2,1H3/t15-,16-/m0/s1
• InChIKey: AYOPTAVXBAQHPA-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168199
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8406076
• LogD (pH = 7.4): -0.16583455
• Log P: 1.4168903
• 摩尔折射率: 125.1261 cm^3
• 极化性: 39.891476 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: -0.34
• LOG S: -1.88
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 3