1-(4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one

• ChemBase编号: 788711
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c12c(nc(nc1N1CCN(C(=O)COC)CCC1)C1CCCC1)n(nc2)C
• Canonical SMILES: COCC(=O)N1CCCN(CC1)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C19H28N6O2/c1-23-18-15(12-20-23)19(22-17(21-18)14-6-3-4-7-14)25-9-5-8-24(10-11-25)16(26)13-27-2/h12,14H,3-11,13H2,1-2H3
• InChIKey: QQFYICYKVWKHOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(4-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)-2-methoxyethanone
• 别名: 6-cyclopentyl-4-[4-(methoxyacetyl)-1,4-diazepan-1-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.824701
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6523935
• LogD (pH = 7.4): 1.714159
• Log P: 1.7150066
• 摩尔折射率: 115.5138 cm^3
• 极化性: 39.41665 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.42
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4