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

• ChemBase编号: 590520
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c12C(=O)N(Cc1nc(c(c2)CN(CCc1c([nH]nc1C)C)C)OC)C(C)C
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CN(CCc1c(C)n[nH]c1C)C)C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-12(2)25-11-18-17(20(25)26)9-15(19(21-18)27-6)10-24(5)8-7-16-13(3)22-23-14(16)4/h9,12H,7-8,10-11H2,1-6H3,(H,22,23)
• InChIKey: JLBUURSXDXIZPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15806617
• LogD (pH = 7.4): 1.411157
• Log P: 1.6860808
• 摩尔折射率: 108.0883 cm^3
• 极化性: 40.16295 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.61
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7