2,3-dimethyl-6-[3-(pyridin-3-yl)propanoyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 774801
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)CCc1cnccc1)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)CCc1cccnc1
• InChI: InChI=1S/C16H18N4O2/c1-11-18-14-10-20(9-13(14)16(22)19(11)2)15(21)6-5-12-4-3-7-17-8-12/h3-4,7-8H,5-6,9-10H2,1-2H3
• InChIKey: DPEDXDRQMILEJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5919255
• LogD (pH = 7.4): -0.501334
• Log P: -0.5000118
• 摩尔折射率: 82.6437 cm^3
• 极化性: 31.147 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.47
• LOG S: -0.48
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3