N-[2-(dimethylamino)ethyl]-2-(methylamino)-N-[(2-methylphenyl)methyl]pyridine-3-carboxamide

• ChemBase编号: 506961
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(c1c(nccc1)NC)N(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: CNc1ncccc1C(=O)N(Cc1ccccc1C)CCN(C)C
• InChI: InChI=1S/C19H26N4O/c1-15-8-5-6-9-16(15)14-23(13-12-22(3)4)19(24)17-10-7-11-21-18(17)20-2/h5-11H,12-14H2,1-4H3,(H,20,21)
• InChIKey: IITXRSLFWDBJFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-(methylamino)-N-[(2-methylphenyl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-(methylamino)-N-[(2-methylphenyl)methyl]pyridine-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-2-(methylamino)-N-(2-methylbenzyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 19.855732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0428124
• LogD (pH = 7.4): 1.9253352
• Log P: 3.0273404
• 摩尔折射率: 100.9531 cm^3
• 极化性: 37.341118 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.32
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7