2,4-dimethyl-1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,4-diazepane

• ChemBase编号: 634817
• 分子式: C16H26N6
• 平均质量: 302.41784
• 单一同位素质量: 302.22189486
• SMILES: c1(c2c(nc(n1)CCC)n(nc2)C)N1C(CN(CCC1)C)C
• Canonical SMILES: CCCc1nc(N2CCCN(CC2C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H26N6/c1-5-7-14-18-15-13(10-17-21(15)4)16(19-14)22-9-6-8-20(3)11-12(22)2/h10,12H,5-9,11H2,1-4H3
• InChIKey: GFJNBQICCFWPCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,4-diazepane
• IUPAC传统名: 2,4-dimethyl-1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-1,4-diazepane
• 别名: 4-(2,4-dimethyl-1,4-diazepan-1-yl)-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6153199
• LogD (pH = 7.4): 1.0932568
• Log P: 2.5555274
• 摩尔折射率: 101.8347 cm^3
• 极化性: 34.22421 Å^3
• 极化表面积: 50.08 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: 1.18
• LOG S: -1.41
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3