1-(3-methoxyphenyl)-4-({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)pyrrolidin-2-one

• ChemBase编号: 635373
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: N1(C(=O)CC(C1)Nc1nc2[nH]ccc2cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(CC1=O)Nc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C18H18N4O2/c1-24-15-4-2-3-14(10-15)22-11-13(9-17(22)23)20-16-6-5-12-7-8-19-18(12)21-16/h2-8,10,13H,9,11H2,1H3,(H2,19,20,21)
• InChIKey: BZKALXJKYLPWAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)pyrrolidin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-{1H-pyrrolo[2,3-b]pyridin-6-ylamino}pyrrolidin-2-one
• 别名: 1-(3-methoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-6-ylamino)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.505128
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3892748
• LogD (pH = 7.4): 2.0129728
• Log P: 2.032968
• 摩尔折射率: 91.7891 cm^3
• 极化性: 35.053722 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 2.08
• LOG S: -3.33
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4