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

• ChemBase编号: 861377
• 分子式: C20H33N7
• 平均质量: 371.52292
• 单一同位素质量: 371.27974409
• SMILES: c12c(nc(nc1N1CCN(CCCN3CCCC3)CCC1)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N2CCCN(CC2)CCCN2CCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H33N7/c1-3-18-22-19-17(16-21-24(19)2)20(23-18)27-13-7-12-26(14-15-27)11-6-10-25-8-4-5-9-25/h16H,3-15H2,1-2H3
• InChIKey: HVCTWWUXEHQZOX-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-(pyrrolidin-1-yl)propyl]-1,4-diazepane
• IUPAC传统名: 1-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepane
• 别名: 6-ethyl-1-methyl-4-{4-[3-(1-pyrrolidinyl)propyl]-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): -3.3400671
• LogD (pH = 7.4): -0.63133264
• Log P: 2.1737902
• 摩尔折射率: 123.2404 cm^3
• 极化性: 42.39111 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -1.95
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6