N-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-propylpiperidin-3-amine

• ChemBase编号: 388551
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c12nc(nc(c1cnn2C)NC1CN(CCC1)CCC)C1CCCC1
• Canonical SMILES: CCCN1CCCC(C1)Nc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C19H30N6/c1-3-10-25-11-6-9-15(13-25)21-18-16-12-20-24(2)19(16)23-17(22-18)14-7-4-5-8-14/h12,14-15H,3-11,13H2,1-2H3,(H,21,22,23)
• InChIKey: SUPFUCWGUSCHJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-propylpiperidin-3-amine
• IUPAC传统名: N-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-1-propylpiperidin-3-amine
• 别名: 6-cyclopentyl-1-methyl-N-(1-propyl-3-piperidinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.780523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10398675
• LogD (pH = 7.4): 1.7633517
• Log P: 3.3649552
• 摩尔折射率: 114.1418 cm^3
• 极化性: 39.021915 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.48
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5