N-ethyl-6-(2-fluoro-3-methoxyphenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 611235
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(c2c(c(OC)ccc2)F)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)c1cccc(c1F)OC)Cc1nccn1C
• InChI: InChI=1S/C20H21FN4O2/c1-4-25(13-18-22-10-11-24(18)2)20(26)14-8-9-16(23-12-14)15-6-5-7-17(27-3)19(15)21/h5-12H,4,13H2,1-3H3
• InChIKey: UTGDOWWZZNBRGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-(2-fluoro-3-methoxyphenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-(2-fluoro-3-methoxyphenyl)-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: N-ethyl-6-(2-fluoro-3-methoxyphenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7826238
• LogD (pH = 7.4): 2.3136635
• Log P: 2.3313258
• 摩尔折射率: 100.7564 cm^3
• 极化性: 39.082428 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.26
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6