6-cyclopentyl-1-methyl-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 632224
• 分子式: C20H23N9
• 平均质量: 389.45692
• 单一同位素质量: 389.20764178
• SMILES: c12nc(nc(c1cnn2C)NCCc1nc(n[nH]1)c1cnccc1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCc1[nH]nc(n1)c1cccnc1)C1CCCC1
• InChI: InChI=1S/C20H23N9/c1-29-20-15(12-23-29)19(25-17(26-20)13-5-2-3-6-13)22-10-8-16-24-18(28-27-16)14-7-4-9-21-11-14/h4,7,9,11-13H,2-3,5-6,8,10H2,1H3,(H,22,25,26)(H,24,27,28)
• InChIKey: URQIMZYJXZXQPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-1-methyl-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-1-methyl-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-1-methyl-N-{2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.497401
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.9521306
• LogD (pH = 7.4): 2.9557579
• Log P: 2.9592063
• 摩尔折射率: 134.3936 cm^3
• 极化性: 41.9959 Å^3
• 极化表面积: 110.09 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: 6
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.94
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 6