6-[4-(hydroxymethyl)phenyl]-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase编号: 752440
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(c2ccc(cc2)CO)cc1)C(C)C
• Canonical SMILES: OCc1ccc(cc1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C22H26N4O2/c1-16(2)21-23-11-13-26(21)12-3-10-24-22(28)19-8-9-20(25-14-19)18-6-4-17(15-27)5-7-18/h4-9,11,13-14,16,27H,3,10,12,15H2,1-2H3,(H,24,28)
• InChIKey: XTVHXDVSQQPFSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(hydroxymethyl)phenyl]-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC传统名: 6-[4-(hydroxymethyl)phenyl]-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[4-(hydroxymethyl)phenyl]-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.926109
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4562571
• LogD (pH = 7.4): 2.270901
• Log P: 2.429089
• 摩尔折射率: 109.9043 cm^3
• 极化性: 43.0537 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.38
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 8