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

• ChemBase编号: 392413
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)CC1c2c(CC1)cccc2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C19H21N3O2/c1-12-20-17-11-22(10-16(17)19(24)21(12)2)18(23)9-14-8-7-13-5-3-4-6-15(13)14/h3-6,14H,7-11H2,1-2H3
• InChIKey: ZSKIIDBFCWYEPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0543705
• LogD (pH = 7.4): 1.0543752
• Log P: 1.0543752
• 摩尔折射率: 92.5882 cm^3
• 极化性: 34.907658 Å^3
• 极化表面积: 52.98 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: 0
• Log P: 2.44
• LOG S: -3.64
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2