N3-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N1-(pyridin-3-yl)propane-1,3-diamine

• ChemBase编号: 443638
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c12nc(nc(c1cnn2C)NCCCNc1cnccc1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCCNc1cccnc1)C1CCCC1
• InChI: InChI=1S/C19H25N7/c1-26-19-16(13-23-26)18(24-17(25-19)14-6-2-3-7-14)22-11-5-10-21-15-8-4-9-20-12-15/h4,8-9,12-14,21H,2-3,5-7,10-11H2,1H3,(H,22,24,25)
• InChIKey: NJLFPUQPOQPWAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N1-(pyridin-3-yl)propane-1,3-diamine
• IUPAC传统名: N3-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-N1-(pyridin-3-yl)propane-1,3-diamine
• 别名: N-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N'-pyridin-3-ylpropane-1,3-diamine

理论计算性质

JChem

• Acid pKa: 19.451582
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9633693
• LogD (pH = 7.4): 2.2695026
• Log P: 2.2759392
• 摩尔折射率: 116.6302 cm^3
• 极化性: 38.850662 Å^3
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -4.56
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 7