1-[2-({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]imidazolidin-2-one

• ChemBase编号: 795199
• 分子式: C13H19N7O
• 平均质量: 289.33626
• 单一同位素质量: 289.16510826
• SMILES: c12c(c(nc(n2)C)NCCN2C(=O)NCC2)c(nn1C)C
• Canonical SMILES: Cc1nc(NCCN2CCNC2=O)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C13H19N7O/c1-8-10-11(14-4-6-20-7-5-15-13(20)21)16-9(2)17-12(10)19(3)18-8/h4-7H2,1-3H3,(H,15,21)(H,14,16,17)
• InChIKey: YJGOMRURKSBSTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]imidazolidin-2-one
• IUPAC传统名: 1-[2-({trimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]imidazolidin-2-one
• 别名: 1-{2-[(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.547404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16443111
• LogD (pH = 7.4): -0.1641274
• Log P: -0.16412324
• 摩尔折射率: 91.5239 cm^3
• 极化性: 29.481699 Å^3
• 极化表面积: 87.97 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: 2
• Log P: 0.13
• LOG S: -2.73
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4