2-methoxy-3-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-6-(propan-2-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 463171
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c12C(=O)N(Cc1nc(c(c2)CN1C(c2onc(c2)C)CCC1)OC)C(C)C
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CN1CCCC1c1onc(c1)C)C(C)C
• InChI: InChI=1S/C20H26N4O3/c1-12(2)24-11-16-15(20(24)25)9-14(19(21-16)26-4)10-23-7-5-6-17(23)18-8-13(3)22-27-18/h8-9,12,17H,5-7,10-11H2,1-4H3
• InChIKey: HXZFRXFRJMNKFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-6-(propan-2-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-isopropyl-2-methoxy-3-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-isopropyl-2-methoxy-3-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]methyl}-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.999698
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.57263273
• LogD (pH = 7.4): 1.5883415
• Log P: 1.6437854
• 摩尔折射率: 103.0269 cm^3
• 极化性: 38.78279 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.61
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5