5-cyano-2-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 843314
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)NCC1CN(CC(C)C)CC1
• Canonical SMILES: N#Cc1cc(C(=O)NCC2CCN(C2)CC(C)C)c([nH]c1=O)C
• InChI: InChI=1S/C17H24N4O2/c1-11(2)9-21-5-4-13(10-21)8-19-17(23)15-6-14(7-18)16(22)20-12(15)3/h6,11,13H,4-5,8-10H2,1-3H3,(H,19,23)(H,20,22)
• InChIKey: RDZYQKGNFSLETG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyano-2-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-cyano-2-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-cyano-N-[(1-isobutylpyrrolidin-3-yl)methyl]-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 6.875803
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4538262
• LogD (pH = 7.4): -1.2363344
• Log P: -1.1496439
• 摩尔折射率: 90.9496 cm^3
• 极化性: 33.89605 Å^3
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.08
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 5