2-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]amino}-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 828291
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N1(C(=O)CC(Nc2c(c(cc(n2)C)C)C#N)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: N#Cc1c(C)cc(nc1NC1CN(C(=O)C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C21H22N4O/c1-13-7-14(2)23-21(19(13)11-22)24-17-10-20(26)25(12-17)18-8-15-5-3-4-6-16(15)9-18/h3-7,17-18H,8-10,12H2,1-2H3,(H,23,24)
• InChIKey: MFXRURSKPVFRRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]amino}-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]amino}-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]amino}-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.923553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6180465
• LogD (pH = 7.4): 2.6792934
• Log P: 2.6801343
• 摩尔折射率: 102.2109 cm^3
• 极化性: 38.16382 Å^3
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.81
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 3