5-[({6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 342912
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1c2c(nc(n1)CC)n(nc2)C)C
• Canonical SMILES: CCc1nc(NCc2ccc3c(c2)n(C)c(=O)n3C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H21N7O/c1-5-15-21-16(12-10-20-25(4)17(12)22-15)19-9-11-6-7-13-14(8-11)24(3)18(26)23(13)2/h6-8,10H,5,9H2,1-4H3,(H,19,21,22)
• InChIKey: YMFWZQRAHTWHKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-[({6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1,3-dimethyl-1,3-benzodiazol-2-one
• 别名: 5-{[(6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 17.7551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6827927
• LogD (pH = 7.4): 2.6829743
• Log P: 2.6829767
• 摩尔折射率: 112.4458 cm^3
• 极化性: 37.247623 Å^3
• 极化表面积: 79.18 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: 1.61
• LOG S: -3.14
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 4