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

• ChemBase编号: 770919
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1c2c(nc(n1)CCC)n(nc2)C)C
• Canonical SMILES: CCCc1nc(NCc2ccc3c(c2)n(C)c(=O)n3C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H23N7O/c1-5-6-16-22-17(13-11-21-26(4)18(13)23-16)20-10-12-7-8-14-15(9-12)25(3)19(27)24(14)2/h7-9,11H,5-6,10H2,1-4H3,(H,20,22,23)
• InChIKey: BBQAQENOWJDHSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.749416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1030457
• LogD (pH = 7.4): 3.1032138
• Log P: 3.103216
• 摩尔折射率: 117.0468 cm^3
• 极化性: 39.086273 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -4.23
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 5