N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 511897
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c12nc(nc(c1cnn2C)N[C@H]1[C@@H]2C[C@H](C1)CC2)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2N[C@@H]1C[C@H]2C[C@@H]1CC2)c1ccncc1
• InChI: InChI=1S/C18H20N6/c1-24-18-14(10-20-24)17(21-15-9-11-2-3-13(15)8-11)22-16(23-18)12-4-6-19-7-5-12/h4-7,10-11,13,15H,2-3,8-9H2,1H3,(H,21,22,23)/t11-,13+,15-/m1/s1
• InChIKey: KKWAABQTELZTMI-OSAQELSMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(1S*,2R*,4R*)-bicyclo[2.2.1]hept-2-yl]-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.219395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6317658
• LogD (pH = 7.4): 2.6338406
• Log P: 2.633867
• 摩尔折射率: 115.2987 cm^3
• 极化性: 35.905132 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -4.19
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3