2-(dimethylamino)-N-[2-(1H-imidazol-1-yl)ethyl]-6-phenylpyridine-3-carboxamide

• ChemBase编号: 608482
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c(C(=O)NCCn2cncc2)ccc(n1)c1ccccc1)N(C)C
• Canonical SMILES: O=C(c1ccc(nc1N(C)C)c1ccccc1)NCCn1cncc1
• InChI: InChI=1S/C19H21N5O/c1-23(2)18-16(19(25)21-11-13-24-12-10-20-14-24)8-9-17(22-18)15-6-4-3-5-7-15/h3-10,12,14H,11,13H2,1-2H3,(H,21,25)
• InChIKey: HVRRRWAHDBGIHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(1H-imidazol-1-yl)ethyl]-6-phenylpyridine-3-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(imidazol-1-yl)ethyl]-6-phenylpyridine-3-carboxamide
• 别名: 2-(dimethylamino)-N-[2-(1H-imidazol-1-yl)ethyl]-6-phenylnicotinamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.329815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8820124
• LogD (pH = 7.4): 2.4042163
• Log P: 2.4723938
• 摩尔折射率: 99.323 cm^3
• 极化性: 38.135876 Å^3
• 极化表面积: 63.05 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.13
• 极化表面积: 63.05 Å^2