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

• ChemBase编号: 858156
• 分子式: C21H22N8
• 平均质量: 386.45298
• 单一同位素质量: 386.19674274
• SMILES: c12c(nc(nc1N1CCN(c3ccncc3)CCC1)c1cnccc1)n(nc2)C
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCCN(CC1)c1ccncc1)c1cccnc1
• InChI: InChI=1S/C21H22N8/c1-27-20-18(15-24-27)21(26-19(25-20)16-4-2-7-23-14-16)29-11-3-10-28(12-13-29)17-5-8-22-9-6-17/h2,4-9,14-15H,3,10-13H2,1H3
• InChIKey: RQULYJZXQOIWLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-(pyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-(pyridin-4-yl)-1,4-diazepane
• 别名: 1-methyl-6-(3-pyridinyl)-4-[4-(4-pyridinyl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4180918
• LogD (pH = 7.4): 1.5912453
• Log P: 2.4478936
• 摩尔折射率: 135.1594 cm^3
• 极化性: 42.782734 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -3.02
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 3