2,3-dimethyl-6-(2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetyl)-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 522855
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)CN1c2c(OCC1=O)cccn2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C17H17N5O4/c1-10-19-12-7-21(6-11(12)17(25)20(10)2)14(23)8-22-15(24)9-26-13-4-3-5-18-16(13)22/h3-5H,6-9H2,1-2H3
• InChIKey: SVPBFURRQPKYBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.112238
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8647157
• LogD (pH = 7.4): -1.864457
• Log P: -1.8644538
• 摩尔折射率: 91.0162 cm^3
• 极化性: 34.24299 Å^3
• 极化表面积: 95.41 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: 6
• 质子供体: 0
• Log P: -0.52
• LOG S: -2.66
• 极化表面积: 97.63 Å^2
• 可自由旋转的化学键: 2