1,3,6-trimethyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 751089
• 分子式: C16H24N8
• 平均质量: 328.41536
• 单一同位素质量: 328.21239281
• SMILES: c12c(c(nc(n2)C)NC(c2ncnn2C)CC(C)C)c(nn1C)C
• Canonical SMILES: CC(CC(c1ncnn1C)Nc1nc(C)nc2c1c(C)nn2C)C
• InChI: InChI=1S/C16H24N8/c1-9(2)7-12(15-17-8-18-23(15)5)21-14-13-10(3)22-24(6)16(13)20-11(4)19-14/h8-9,12H,7H2,1-6H3,(H,19,20,21)
• InChIKey: YSVYIVOYEWFVFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,6-trimethyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3,6-trimethyl-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3,6-trimethyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.19877
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8572285
• LogD (pH = 7.4): 1.9832995
• Log P: 1.9851707
• 摩尔折射率: 117.8138 cm^3
• 极化性: 35.111717 Å^3
• 极化表面积: 86.34 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: 1.4
• LOG S: -2.79
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5