1-[2-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]imidazolidin-2-one

• ChemBase编号: 491863
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: c12c(c(nc(n1)CCC)NCCN1C(=O)NCC1)cnn2C
• Canonical SMILES: CCCc1nc(NCCN2CCNC2=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H21N7O/c1-3-4-11-18-12(10-9-17-20(2)13(10)19-11)15-5-7-21-8-6-16-14(21)22/h9H,3-8H2,1-2H3,(H,16,22)(H,15,18,19)
• InChIKey: ADOHCGQGFCDXOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3833
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7041637
• LogD (pH = 7.4): 0.7043552
• Log P: 0.70435804
• 摩尔折射率: 96.1603 cm^3
• 极化性: 31.392 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.29
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6