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

• ChemBase编号: 611718
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c12C(=O)N(Cc1nc(c(c2)CN(Cc1noc2c1CCCC2)C)OC)C(C)C
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CN(Cc1noc2c1CCCC2)C)C(C)C
• InChI: InChI=1S/C21H28N4O3/c1-13(2)25-12-17-16(21(25)26)9-14(20(22-17)27-4)10-24(3)11-18-15-7-5-6-8-19(15)28-23-18/h9,13H,5-8,10-12H2,1-4H3
• InChIKey: WGDFJBVAJUNGQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999707
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.233394
• LogD (pH = 7.4): 2.4216535
• Log P: 2.4246693
• 摩尔折射率: 108.3382 cm^3
• 极化性: 40.544044 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.95
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6