1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-phenylazepane

• ChemBase编号: 853217
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c12c(nc(nc1N1CCC(c3ccccc3)CCC1)C)n(nc2)C
• Canonical SMILES: Cc1nc(N2CCCC(CC2)c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H23N5/c1-14-21-18-17(13-20-23(18)2)19(22-14)24-11-6-9-16(10-12-24)15-7-4-3-5-8-15/h3-5,7-8,13,16H,6,9-12H2,1-2H3
• InChIKey: MUSMXLQLDACGAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-phenylazepane
• IUPAC传统名: 1-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-4-phenylazepane
• 别名: 1,6-dimethyl-4-(4-phenylazepan-1-yl)-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7017064
• LogD (pH = 7.4): 3.8537261
• Log P: 3.8560567
• 摩尔折射率: 108.6591 cm^3
• 极化性: 36.6988 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -5.77
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2