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

• ChemBase编号: 511548
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c12nc(nc(c1cnn2C)NCCc1nc2n(c1)cccc2)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCc1nc2n(c1)cccc2)C1CCCC1
• InChI: InChI=1S/C20H23N7/c1-26-20-16(12-22-26)19(24-18(25-20)14-6-2-3-7-14)21-10-9-15-13-27-11-5-4-8-17(27)23-15/h4-5,8,11-14H,2-3,6-7,9-10H2,1H3,(H,21,24,25)
• InChIKey: SNTKPHBMWCUXAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.139257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.260049
• LogD (pH = 7.4): 3.090822
• Log P: 3.1293316
• 摩尔折射率: 118.3071 cm^3
• 极化性: 39.647644 Å^3
• 极化表面积: 72.93 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: 3.03
• LOG S: -6.93
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5