2,4-dimethyl-1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepane

• ChemBase编号: 357222
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1C(CN(CCC1)C)C
• Canonical SMILES: CN1CCCN(C(C1)C)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C18H23N7/c1-13-12-23(2)9-4-10-25(13)18-15-11-20-24(3)17(15)21-16(22-18)14-5-7-19-8-6-14/h5-8,11,13H,4,9-10,12H2,1-3H3
• InChIKey: OOGWTQRXYFHQER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepane
• IUPAC传统名: 2,4-dimethyl-1-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepane
• 别名: 4-(2,4-dimethyl-1,4-diazepan-1-yl)-1-methyl-6-(4-pyridinyl)-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): -1.2026309
• LogD (pH = 7.4): 0.4335392
• Log P: 2.095891
• 摩尔折射率: 121.2366 cm^3
• 极化性: 38.162617 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: 0.94
• LOG S: -1.46
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2