(3aR,7aS)-2-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 861984
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: Cn1ncc2c1nc(nc2N1C[C@@H]2[C@H](C1)CC=CC2)c1ccncc1
• InChI: InChI=1S/C19H20N6/c1-24-18-16(10-21-24)19(23-17(22-18)13-6-8-20-9-7-13)25-11-14-4-2-3-5-15(14)12-25/h2-3,6-10,14-15H,4-5,11-12H2,1H3/t14-,15+
• InChIKey: XZZGCWDFYGEJLI-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: 4-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9913952
• LogD (pH = 7.4): 2.9934533
• Log P: 2.9934795
• 摩尔折射率: 120.9029 cm^3
• 极化性: 37.50989 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: 1.94
• LOG S: -3.28
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2