N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(pyrrolidin-1-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide

• ChemBase编号: 479906
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(c(C(=O)N(Cc2n(ccn2)C)C)ccc(n1)c1cscc1)N1CCCC1
• Canonical SMILES: CN(C(=O)c1ccc(nc1N1CCCC1)c1cscc1)Cc1nccn1C
• InChI: InChI=1S/C20H23N5OS/c1-23-11-8-21-18(23)13-24(2)20(26)16-5-6-17(15-7-12-27-14-15)22-19(16)25-9-3-4-10-25/h5-8,11-12,14H,3-4,9-10,13H2,1-2H3
• InChIKey: RZQCLEMAOYCTMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(pyrrolidin-1-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(1-methylimidazol-2-yl)methyl]-2-(pyrrolidin-1-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide
• 别名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(1-pyrrolidinyl)-6-(3-thienyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3031955
• LogD (pH = 7.4): 2.8602154
• Log P: 2.878228
• 摩尔折射率: 108.7171 cm^3
• 极化性: 41.497093 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 3.05
• LOG S: -5.37
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5