2-{2-[(dimethylamino)methyl]phenoxy}-6-methylpyridine-3-carboxamide

• ChemBase编号: 333650
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(c(C(=O)N)ccc(n1)C)Oc1c(CN(C)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1Oc1nc(C)ccc1C(=O)N)C
• InChI: InChI=1S/C16H19N3O2/c1-11-8-9-13(15(17)20)16(18-11)21-14-7-5-4-6-12(14)10-19(2)3/h4-9H,10H2,1-3H3,(H2,17,20)
• InChIKey: SVPVZHKRPWWHEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(dimethylamino)methyl]phenoxy}-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-{2-[(dimethylamino)methyl]phenoxy}-6-methylpyridine-3-carboxamide
• 别名: 2-{2-[(dimethylamino)methyl]phenoxy}-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 12.792432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.88177824
• LogD (pH = 7.4): 0.8922836
• Log P: 1.7737254
• 摩尔折射率: 82.668 cm^3
• 极化性: 31.406368 Å^3
• 极化表面积: 68.45 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: 1
• Log P: 1.59
• LOG S: -2.64
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5