N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-2-(methylamino)pyridine-3-carboxamide

• ChemBase编号: 557690
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: C(=O)(c1c(nccc1)NC)N(Cc1c(ccc(c1)Cl)OC)CC
• Canonical SMILES: CCN(C(=O)c1cccnc1NC)Cc1cc(Cl)ccc1OC
• InChI: InChI=1S/C17H20ClN3O2/c1-4-21(11-12-10-13(18)7-8-15(12)23-3)17(22)14-6-5-9-20-16(14)19-2/h5-10H,4,11H2,1-3H3,(H,19,20)
• InChIKey: GALZADVMMZIPSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-2-(methylamino)pyridine-3-carboxamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-2-(methylamino)pyridine-3-carboxamide
• 别名: N-(5-chloro-2-methoxybenzyl)-N-ethyl-2-(methylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 19.85752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0820076
• LogD (pH = 7.4): 3.2948616
• Log P: 3.298456
• 摩尔折射率: 93.9094 cm^3
• 极化性: 34.751694 Å^3
• 极化表面积: 54.46 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: 3.55
• LOG S: -4.67
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6