N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-[3-(propan-2-yloxy)phenyl]pyridine-3-carboxamide

• ChemBase编号: 743016
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(c2cc(OC(C)C)ccc2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)c1cccc(c1)OC(C)C)Cc1nccn1C
• InChI: InChI=1S/C22H26N4O2/c1-5-26(15-21-23-11-12-25(21)4)22(27)18-9-10-20(24-14-18)17-7-6-8-19(13-17)28-16(2)3/h6-14,16H,5,15H2,1-4H3
• InChIKey: FUWHKZHLZYACNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-[3-(propan-2-yloxy)phenyl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-(3-isopropoxyphenyl)-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: N-ethyl-6-(3-isopropoxyphenyl)-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): 2.4123487
• LogD (pH = 7.4): 2.9443326
• Log P: 2.9620068
• 摩尔折射率: 109.7074 cm^3
• 极化性: 43.11386 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.69
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7