N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-2-(methylamino)pyridine-3-carboxamide

• ChemBase编号: 649990
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(N(Cc1c(OCC)cccc1)C1CC1)c1c(nccc1)NC
• Canonical SMILES: CCOc1ccccc1CN(C(=O)c1cccnc1NC)C1CC1
• InChI: InChI=1S/C19H23N3O2/c1-3-24-17-9-5-4-7-14(17)13-22(15-10-11-15)19(23)16-8-6-12-21-18(16)20-2/h4-9,12,15H,3,10-11,13H2,1-2H3,(H,20,21)
• InChIKey: AWLPNFHRESHTDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-2-(methylamino)pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-2-(methylamino)pyridine-3-carboxamide
• 别名: N-cyclopropyl-N-(2-ethoxybenzyl)-2-(methylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 19.852379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9441113
• LogD (pH = 7.4): 3.156394
• Log P: 3.1599758
• 摩尔折射率: 96.3158 cm^3
• 极化性: 35.831776 Å^3
• 极化表面积: 54.46 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: 3.05
• LOG S: -4.18
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7