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

• ChemBase编号: 684354
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: c12nc(nc(c1cnn2C)NCC1(N2CCCC2)CCCC1)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCC1(CCCC1)N1CCCC1)c1cccnc1
• InChI: InChI=1S/C21H27N7/c1-27-20-17(14-24-27)19(25-18(26-20)16-7-6-10-22-13-16)23-15-21(8-2-3-9-21)28-11-4-5-12-28/h6-7,10,13-14H,2-5,8-9,11-12,15H2,1H3,(H,23,25,26)
• InChIKey: MRLCDAAQYVILRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.000017
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0020639
• LogD (pH = 7.4): -0.008840931
• Log P: 2.5965674
• 摩尔折射率: 133.5304 cm^3
• 极化性: 42.963837 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: 1.92
• LOG S: -2.58
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5