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

• ChemBase编号: 760178
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: N1(C(=O)CC2C(=O)Nc3c2ccc(c3)OC)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: COc1ccc2c(c1)NC(=O)C2CC(=O)N1Cc2c(C1)cnc(n2)CC
• InChI: InChI=1S/C19H20N4O3/c1-3-17-20-8-11-9-23(10-16(11)21-17)18(24)7-14-13-5-4-12(26-2)6-15(13)22-19(14)25/h4-6,8,14H,3,7,9-10H2,1-2H3,(H,22,25)
• InChIKey: FEEHHHKUIFBWON-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-methoxy-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-methoxy-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-methoxy-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 12.603479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1802334
• LogD (pH = 7.4): 1.1803094
• Log P: 1.1803131
• 摩尔折射率: 97.0652 cm^3
• 极化性: 36.273148 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.22
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4