2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]pyridine-3-carboxamide

• ChemBase编号: 391149
• 分子式: C11H14N4O2
• 平均质量: 234.25446
• 单一同位素质量: 234.11167571
• SMILES: c1(c(C(=O)N)cccn1)NC1C(=O)N(CC1)C
• Canonical SMILES: O=C1N(C)CCC1Nc1ncccc1C(=O)N
• InChI: InChI=1S/C11H14N4O2/c1-15-6-4-8(11(15)17)14-10-7(9(12)16)3-2-5-13-10/h2-3,5,8H,4,6H2,1H3,(H2,12,16)(H,13,14)
• InChIKey: AKWZCTYVOQMKHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]pyridine-3-carboxamide
• IUPAC传统名: 2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]pyridine-3-carboxamide
• 别名: 2-[(1-methyl-2-oxo-3-pyrrolidinyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.624403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6283382
• LogD (pH = 7.4): -0.4604311
• Log P: -0.45776674
• 摩尔折射率: 63.8287 cm^3
• 极化性: 23.152132 Å^3
• 极化表面积: 88.32 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: 2
• Log P: 0.24
• LOG S: -2.43
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3