N-{2-[4-(dimethylamino)phenyl]ethyl}-2,6-dimethylpyridine-4-carboxamide

• ChemBase编号: 451224
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(C(=O)NCCc2ccc(N(C)C)cc2)cc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C18H23N3O/c1-13-11-16(12-14(2)20-13)18(22)19-10-9-15-5-7-17(8-6-15)21(3)4/h5-8,11-12H,9-10H2,1-4H3,(H,19,22)
• InChIKey: FWQJOLBDEZRIJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(dimethylamino)phenyl]ethyl}-2,6-dimethylpyridine-4-carboxamide
• IUPAC传统名: N-{2-[4-(dimethylamino)phenyl]ethyl}-2,6-dimethylpyridine-4-carboxamide
• 别名: N-{2-[4-(dimethylamino)phenyl]ethyl}-2,6-dimethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.426572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.032468
• LogD (pH = 7.4): 2.2112663
• Log P: 2.2138083
• 摩尔折射率: 90.8554 cm^3
• 极化性: 33.895084 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.62
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5