3-(2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-6-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 783759
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: N1(C(=O)CC2C(=O)Nc3c2ccc(c3)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CC1C(=O)Nc2c1ccc(c2)C
• InChI: InChI=1S/C19H20N4O2/c1-3-17-20-8-12-9-23(10-16(12)21-17)18(24)7-14-13-5-4-11(2)6-15(13)22-19(14)25/h4-6,8,14H,3,7,9-10H2,1-2H3,(H,22,25)
• InChIKey: XTEGHBDHWRBFSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-6-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-(2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-6-methyl-1,3-dihydroindol-2-one
• 别名: 3-[2-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-6-methyl-1,3-dihydro-2H-indol-2-one

理论计算性质

Provided by Chembridge

• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.35

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.79216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8761244
• LogD (pH = 7.4): 1.8762015
• Log P: 1.8762043
• 摩尔折射率: 95.6432 cm^3
• 极化性: 35.500122 Å^3
• 极化表面积: 75.19 Å^2