2-(2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase编号: 353948
• 分子式: C17H16N4O3S
• 平均质量: 356.39894
• 单一同位素质量: 356.09431139
• SMILES: c12c(=O)n(c(nc1CN(C(=O)Cn1c(=O)c3c(s1)cccc3)C2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)nc(n(c2=O)C)C)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C17H16N4O3S/c1-10-18-13-8-20(7-12(13)16(23)19(10)2)15(22)9-21-17(24)11-5-3-4-6-14(11)25-21/h3-6H,7-9H2,1-2H3
• InChIKey: GNJYLHCJONBMKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC传统名: 2-(2-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-1,2-benzothiazol-3-one
• 别名: 2,3-dimethyl-6-[(3-oxo-1,2-benzisothiazol-2(3H)-yl)acetyl]-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 15.917201
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.27831158
• LogD (pH = 7.4): -0.27831054
• Log P: -0.27831054
• 摩尔折射率: 93.3238 cm^3
• 极化性: 35.393497 Å^3
• 极化表面积: 73.29 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: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.89
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 2