N,N-dimethyl-6-({[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}amino)pyridine-3-carboxamide

• ChemBase编号: 357418
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)CCC1)c1ccc(CNc2ncc(C(=O)N(C)C)cc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1ccc(cc1)N1CCCC1=O)N(C)C
• InChI: InChI=1S/C19H22N4O2/c1-22(2)19(25)15-7-10-17(21-13-15)20-12-14-5-8-16(9-6-14)23-11-3-4-18(23)24/h5-10,13H,3-4,11-12H2,1-2H3,(H,20,21)
• InChIKey: HUWGHTWSXNRZRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-({[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}amino)pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-6-({[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}amino)pyridine-3-carboxamide
• 别名: N,N-dimethyl-6-{[4-(2-oxo-1-pyrrolidinyl)benzyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 19.088442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0562425
• LogD (pH = 7.4): 1.1723359
• Log P: 1.174054
• 摩尔折射率: 98.767 cm^3
• 极化性: 36.353603 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.92
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5