2-(dimethylamino)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}pyridine-3-carboxamide

• ChemBase编号: 555341
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c(nccc1)N(C)C)C(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: CN(c1ncccc1C(=O)NCCN1CCC(C1)c1ccccc1C)C
• InChI: InChI=1S/C21H28N4O/c1-16-7-4-5-8-18(16)17-10-13-25(15-17)14-12-23-21(26)19-9-6-11-22-20(19)24(2)3/h4-9,11,17H,10,12-15H2,1-3H3,(H,23,26)
• InChIKey: MTNBJBILUPIAMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}pyridine-3-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}pyridine-3-carboxamide
• 别名: 2-(dimethylamino)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.210109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07641563
• LogD (pH = 7.4): 1.9497942
• Log P: 2.9690313
• 摩尔折射率: 107.7862 cm^3
• 极化性: 40.219303 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.0
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6