2-({1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}amino)-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 722350
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(c(c(cc(n1)C)C)C#N)NC1CC(=O)N(C1)Cc1ccc(F)cc1
• Canonical SMILES: N#Cc1c(C)cc(nc1NC1CN(C(=O)C1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H19FN4O/c1-12-7-13(2)22-19(17(12)9-21)23-16-8-18(25)24(11-16)10-14-3-5-15(20)6-4-14/h3-7,16H,8,10-11H2,1-2H3,(H,22,23)
• InChIKey: HAVMHSXYKJXKIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.923498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3724318
• LogD (pH = 7.4): 2.4336786
• Log P: 2.4345195
• 摩尔折射率: 94.6925 cm^3
• 极化性: 34.88418 Å^3
• 极化表面积: 69.02 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: 1
• Log P: 2.72
• LOG S: -4.25
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 4