6-cyclopentyl-1-methyl-N-(pyridin-2-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 673436
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c12nc(nc(c1cnn2C)NCc1ncccc1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1ccccn1)C1CCCC1
• InChI: InChI=1S/C17H20N6/c1-23-17-14(11-20-23)16(19-10-13-8-4-5-9-18-13)21-15(22-17)12-6-2-3-7-12/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3,(H,19,21,22)
• InChIKey: VOTDSTOUQVYHLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.67771
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7333777
• LogD (pH = 7.4): 2.7364557
• Log P: 2.736495
• 摩尔折射率: 101.5724 cm^3
• 极化性: 34.023586 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.64
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4