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

• ChemBase编号: 741025
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(c2cnc(cc2)OC)cc1)C(C)C
• Canonical SMILES: COc1ccc(cn1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H25N5O2/c1-15(2)20-22-10-12-26(20)11-4-9-23-21(27)17-5-7-18(24-14-17)16-6-8-19(28-3)25-13-16/h5-8,10,12-15H,4,9,11H2,1-3H3,(H,23,27)
• InChIKey: NBSINZKMTQLCQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(6-methoxypyridin-3-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC传统名: N-[3-(2-isopropylimidazol-1-yl)propyl]-6-(6-methoxypyridin-3-yl)pyridine-3-carboxamide
• 别名: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-6'-methoxy-2,3'-bipyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9205475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4432007
• LogD (pH = 7.4): 2.2573707
• Log P: 2.4155529
• 摩尔折射率: 107.7082 cm^3
• 极化性: 42.216206 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.73
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8