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

• ChemBase编号: 784668
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(c2c(nc(n1)c1cnccc1)n(nc2)C)N1C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)c1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C18H22N6O2/c1-11(2)26-15-10-24(9-14(15)25)18-13-8-20-23(3)17(13)21-16(22-18)12-5-4-6-19-7-12/h4-8,11,14-15,25H,9-10H2,1-3H3/t14-,15-/m0/s1
• InChIKey: YCNXOXRJAAUCNI-GJZGRUSLSA-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-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-isopropoxy-1-[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-isopropoxy-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: 13.773325
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.67397
• LogD (pH = 7.4): 1.6820576
• Log P: 1.682162
• 摩尔折射率: 119.7769 cm^3
• 极化性: 37.94884 Å^3
• 极化表面积: 89.19 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: -0.45
• LOG S: -2.71
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 4