N-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 507851
• 分子式: C22H29N7
• 平均质量: 391.51256
• 单一同位素质量: 391.24844396
• SMILES: c12nc(nc(c1cnn2C)NC1CCN(Cc2cnccc2)CC1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NC1CCN(CC1)Cc1cccnc1)C1CCCC1
• InChI: InChI=1S/C22H29N7/c1-28-22-19(14-24-28)21(26-20(27-22)17-6-2-3-7-17)25-18-8-11-29(12-9-18)15-16-5-4-10-23-13-16/h4-5,10,13-14,17-18H,2-3,6-9,11-12,15H2,1H3,(H,25,26,27)
• InChIKey: CGDWBKZHLMAXAC-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-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-1-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: 6-cyclopentyl-1-methyl-N-[1-(3-pyridinylmethyl)-4-piperidinyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.471626
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.054115105
• LogD (pH = 7.4): 1.838618
• Log P: 2.6115477
• 摩尔折射率: 127.5457 cm^3
• 极化性: 44.03179 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -1.56
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5