(3aR,7aS)-2-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 722156
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: n1ccc(cc1)c1nc2CNCc2c(n1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C19H21N5/c1-2-4-15-12-24(11-14(15)3-1)19-16-9-21-10-17(16)22-18(23-19)13-5-7-20-8-6-13/h1-2,5-8,14-15,21H,3-4,9-12H2/t14-,15+
• InChIKey: WBWKVFSZAWBVOE-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[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]-2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5142501
• LogD (pH = 7.4): 2.200128
• Log P: 2.6422782
• 摩尔折射率: 106.9996 cm^3
• 极化性: 36.574192 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 1.23
• LOG S: -1.57
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 2