N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)propanamide

• ChemBase编号: 732866
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CC)OC)CCc1ncccc1
• Canonical SMILES: CCC(=O)NCc1cc2c(nc1OC)CN(C2=O)CCc1ccccn1
• InChI: InChI=1S/C19H22N4O3/c1-3-17(24)21-11-13-10-15-16(22-18(13)26-2)12-23(19(15)25)9-7-14-6-4-5-8-20-14/h4-6,8,10H,3,7,9,11-12H2,1-2H3,(H,21,24)
• InChIKey: NOVOTQCWNHPJQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)propanamide
• IUPAC传统名: N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)propanamide
• 别名: N-{[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.928302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.74951375
• LogD (pH = 7.4): 0.7929029
• Log P: 0.7934875
• 摩尔折射率: 96.759 cm^3
• 极化性: 36.867184 Å^3
• 极化表面积: 84.42 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: 0.0
• LOG S: -1.79
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7