1,3,6-trimethyl-N-[2-methyl-1-(pyridin-2-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 733531
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c12c(c(nc(n2)C)NC(c2ncccc2)C(C)C)c(nn1C)C
• Canonical SMILES: Cc1nc(NC(c2ccccn2)C(C)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C17H22N6/c1-10(2)15(13-8-6-7-9-18-13)21-16-14-11(3)22-23(5)17(14)20-12(4)19-16/h6-10,15H,1-5H3,(H,19,20,21)
• InChIKey: ALYLAMYQBBYYIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.8423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6473577
• LogD (pH = 7.4): 2.7782073
• Log P: 2.7801528
• 摩尔折射率: 103.0522 cm^3
• 极化性: 34.673073 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: 2.03
• LOG S: -1.9
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4