4-{4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine

• ChemBase编号: 762399
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCCN2[C@H](C1)CCC2)c1ccncc1
• InChI: InChI=1S/C19H23N7/c1-24-18-16(12-21-24)19(23-17(22-18)14-5-7-20-8-6-14)26-11-3-10-25-9-2-4-15(25)13-26/h5-8,12,15H,2-4,9-11,13H2,1H3/t15-/m0/s1
• InChIKey: GSGLQXRMRAPMHZ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• IUPAC传统名: 4-{4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• 别名: (9aS)-2-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4931796
• LogD (pH = 7.4): -0.7066988
• Log P: 2.1211803
• 摩尔折射率: 124.029 cm^3
• 极化性: 39.27401 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: 1.07
• LOG S: -1.65
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2