2-{4-[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine

• ChemBase编号: 412963
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(c2c(nc(n1)c1ncccc1)n(nc2C)C)N1C[C@H]2[C@@H](C1)CN(C2)C
• Canonical SMILES: CN1C[C@@H]2[C@H](C1)CN(C2)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C19H23N7/c1-12-16-18(25(3)23-12)21-17(15-6-4-5-7-20-15)22-19(16)26-10-13-8-24(2)9-14(13)11-26/h4-7,13-14H,8-11H2,1-3H3/t13-,14+
• InChIKey: MYSRKMZGPUXBIC-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• IUPAC传统名: 2-{4-[(3aR,6aS)-5-methyl-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• 别名: 1,3-dimethyl-4-[(3aR*,6aS*)-5-methylhexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-6-pyridin-2-yl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4210063
• LogD (pH = 7.4): 0.08468691
• Log P: 1.9984255
• 摩尔折射率: 123.7313 cm^3
• 极化性: 39.202667 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.45
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2