2,3-dimethyl-6-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 622039
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)Cc1c([nH]c2c1c(ccc2C)C)C)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H24N4O2/c1-11-6-7-12(2)20-19(11)15(13(3)22-20)8-18(26)25-9-16-17(10-25)23-14(4)24(5)21(16)27/h6-7,22H,8-10H2,1-5H3
• InChIKey: UVJAXSPVZUIYRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2,3-dimethyl-6-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2,3-dimethyl-6-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 16.964767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.598253
• LogD (pH = 7.4): 1.598258
• Log P: 1.598258
• 摩尔折射率: 106.5182 cm^3
• 极化性: 40.6779 Å^3
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.23
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2