N-ethyl-6-(4-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 709805
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(n(ccn1)C(C)C)CN1CCN(c2ncc(C(=O)NCC)cc2)CC1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CCN(CC1)Cc1nccn1C(C)C
• InChI: InChI=1S/C19H28N6O/c1-4-20-19(26)16-5-6-17(22-13-16)24-11-9-23(10-12-24)14-18-21-7-8-25(18)15(2)3/h5-8,13,15H,4,9-12,14H2,1-3H3,(H,20,26)
• InChIKey: NLESWHIQYDRLSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.615169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6228129
• LogD (pH = 7.4): 1.3792347
• Log P: 1.4125472
• 摩尔折射率: 104.3755 cm^3
• 极化性: 38.94327 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 1.04
• LOG S: -2.69
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6