N,N-dimethyl-3-(3-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}phenyl)propanamide

• ChemBase编号: 497438
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: N1(C(=O)c2c(C1)nccc2)c1cc(CCC(=O)N(C)C)ccc1
• Canonical SMILES: CN(C(=O)CCc1cccc(c1)N1Cc2c(C1=O)cccn2)C
• InChI: InChI=1S/C18H19N3O2/c1-20(2)17(22)9-8-13-5-3-6-14(11-13)21-12-16-15(18(21)23)7-4-10-19-16/h3-7,10-11H,8-9,12H2,1-2H3
• InChIKey: ZUFYPLNJCVWPRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.381774
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2665082
• LogD (pH = 7.4): 1.2669439
• Log P: 1.2669499
• 摩尔折射率: 88.1071 cm^3
• 极化性: 33.560543 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.49
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4