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

• ChemBase编号: 616704
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)Cc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H18N4O2/c1-11-20-16-10-22(9-14(16)18(24)21(11)2)17(23)7-12-8-19-15-6-4-3-5-13(12)15/h3-6,8,19H,7,9-10H2,1-2H3
• InChIKey: QWUPFJRNVLRUTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.057804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3718492
• LogD (pH = 7.4): 0.3718539
• Log P: 0.37185395
• 摩尔折射率: 91.2861 cm^3
• 极化性: 35.386127 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: 1.4
• LOG S: -2.75
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2