N,1,3,6-tetramethyl-N-[(3-methylpyridin-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 521733
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c12c(c(nc(n2)C)N(Cc2ncccc2C)C)c(nn1C)C
• Canonical SMILES: Cc1nc(N(Cc2ncccc2C)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C16H20N6/c1-10-7-6-8-17-13(10)9-21(4)15-14-11(2)20-22(5)16(14)19-12(3)18-15/h6-8H,9H2,1-5H3
• InChIKey: AMAAYSQAISVGBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3,6-tetramethyl-N-[(3-methylpyridin-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1,3,6-tetramethyl-N-[(3-methylpyridin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1,3,6-tetramethyl-N-[(3-methyl-2-pyridinyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3679461
• LogD (pH = 7.4): 2.5249119
• Log P: 2.5271459
• 摩尔折射率: 98.8387 cm^3
• 极化性: 32.754143 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 1.16
• LOG S: -1.05
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3