N-cyclopentyl-1,3-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 709451
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c12c(c(nc(n1)c1cnccc1)NC1CCCC1)c(nn2C)C
• Canonical SMILES: Cn1nc(c2c1nc(nc2NC1CCCC1)c1cccnc1)C
• InChI: InChI=1S/C17H20N6/c1-11-14-16(19-13-7-3-4-8-13)20-15(12-6-5-9-18-10-12)21-17(14)23(2)22-11/h5-6,9-10,13H,3-4,7-8H2,1-2H3,(H,19,20,21)
• InChIKey: XRRHDNMFYNQWDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.279541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6079237
• LogD (pH = 7.4): 2.6160924
• Log P: 2.6161978
• 摩尔折射率: 112.6722 cm^3
• 极化性: 34.714703 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.22
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3