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

• ChemBase编号: 600793
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(c2c(nc(n1)c1ncccc1)n(nc2C)C)N1C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)c1nc(nc2c1c(C)nn2C)c1ccccn1)C
• InChI: InChI=1S/C19H24N6O2/c1-11(2)27-15-10-25(9-14(15)26)19-16-12(3)23-24(4)18(16)21-17(22-19)13-7-5-6-8-20-13/h5-8,11,14-15,26H,9-10H2,1-4H3/t14-,15-/m0/s1
• InChIKey: GOWDDQUNNUVNPP-GJZGRUSLSA-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-(propan-2-yloxy)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-isopropoxypyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[1,3-dimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-isopropoxy-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): 2.269871
• LogD (pH = 7.4): 2.2700012
• Log P: 2.270003
• 摩尔折射率: 123.9964 cm^3
• 极化性: 39.716457 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: 0.01
• LOG S: -3.21
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 4