3-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3,4-dihydro-2H-1λ6,2-benzothiazine-1,1-dione

• ChemBase编号: 587182
• 分子式: C17H18N4O4S
• 平均质量: 374.41422
• 单一同位素质量: 374.10487608
• SMILES: S1(=O)(=O)NC(C(=O)N2Cc3c(=O)n(c(nc3C2)C)C)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2ccccc2S(=O)(=O)N1)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C17H18N4O4S/c1-10-18-14-9-21(8-12(14)16(22)20(10)2)17(23)13-7-11-5-3-4-6-15(11)26(24,25)19-13/h3-6,13,19H,7-9H2,1-2H3
• InChIKey: JTTHLPLNWNMIML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3,4-dihydro-2H-1λ^6,2-benzothiazine-1,1-dione
• IUPAC传统名: 3-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3,4-dihydro-2H-1λ^6,2-benzothiazine-1,1-dione
• 别名: 6-[(1,1-dioxido-3,4-dihydro-2H-1,2-benzothiazin-3-yl)carbonyl]-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: 10.030802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.80513346
• LogD (pH = 7.4): -0.80602056
• Log P: -0.8051214
• 摩尔折射率: 95.0861 cm^3
• 极化性: 36.664997 Å^3
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.39
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 1