1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 645251
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c12c(nc(nc1N1CCN(c3c(cncc3)C)CCC1)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N2CCCN(CC2)c2ccncc2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H25N7/c1-4-17-22-18-15(13-21-24(18)3)19(23-17)26-9-5-8-25(10-11-26)16-6-7-20-12-14(16)2/h6-7,12-13H,4-5,8-11H2,1-3H3
• InChIKey: GBALNMGQMVTBTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 6-ethyl-1-methyl-4-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-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): 1.868533
• LogD (pH = 7.4): 2.037644
• Log P: 2.987098
• 摩尔折射率: 116.1977 cm^3
• 极化性: 38.768887 Å^3
• 极化表面积: 62.97 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: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.75
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3