(1R,3s,6r,8S)-4-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase编号: 556309
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: c1(c2c(nc(n1)c1ncccc1)n(nc2C)C)N1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: Cc1nn(c2c1c(nc(n2)c1ccccn1)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)C
• InChI: InChI=1S/C22H26N6/c1-13-19-21(27(2)26-13)24-20(18-5-3-4-6-23-18)25-22(19)28-12-16-8-14-7-15(9-16)11-17(28)10-14/h3-6,14-17H,7-12H2,1-2H3/t14-,15+,16+,17-
• InChIKey: YQYSHRBVLILBSZ-ZYGGUILKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC传统名: (1R,3s,6r,8S)-4-[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• 别名: (1R*,3s,6r,8S*)-4-(1,3-dimethyl-6-pyridin-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.127618
• LogD (pH = 7.4): 4.127748
• Log P: 4.12775
• 摩尔折射率: 131.171 cm^3
• 极化性: 42.47599 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -5.32
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2