2,6-dimethyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}pyridine-4-carboxamide

• ChemBase编号: 758169
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(C(=O)NCCN(CCc2ccccc2)C)cc(nc(c1)C)C
• Canonical SMILES: CN(CCc1ccccc1)CCNC(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C19H25N3O/c1-15-13-18(14-16(2)21-15)19(23)20-10-12-22(3)11-9-17-7-5-4-6-8-17/h4-8,13-14H,9-12H2,1-3H3,(H,20,23)
• InChIKey: NZVUEGKBCFVHHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}pyridine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}pyridine-4-carboxamide
• 别名: 2,6-dimethyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.413448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.82050353
• LogD (pH = 7.4): 1.0116354
• Log P: 2.124409
• 摩尔折射率: 94.4459 cm^3
• 极化性: 36.055923 Å^3
• 极化表面积: 45.23 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: 2.66
• LOG S: -3.74
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7