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

• ChemBase编号: 337044
• 分子式: C19H21N9
• 平均质量: 375.43034
• 单一同位素质量: 375.19199172
• SMILES: c12nc(nc(c1cnn2C)NCc1nc(n[nH]1)c1ccncc1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1[nH]nc(n1)c1ccncc1)C1CCCC1
• InChI: InChI=1S/C19H21N9/c1-28-19-14(10-22-28)18(24-16(25-19)12-4-2-3-5-12)21-11-15-23-17(27-26-15)13-6-8-20-9-7-13/h6-10,12H,2-5,11H2,1H3,(H,21,24,25)(H,23,26,27)
• InChIKey: QREFCAKAFULQJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7664022
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.7648706
• LogD (pH = 7.4): 2.6182542
• Log P: 2.768426
• 摩尔折射率: 129.6942 cm^3
• 极化性: 40.231705 Å^3
• 极化表面积: 110.09 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: 6
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.42
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 5