6-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase编号: 466131
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: N1(c2ncc(C(=O)NCCCn3c(ncc3)C(C)C)cc2)C[C@H](NC[C@@H]1C)C
• Canonical SMILES: C[C@H]1NC[C@@H](N(C1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C)C
• InChI: InChI=1S/C21H32N6O/c1-15(2)20-22-9-11-26(20)10-5-8-23-21(28)18-6-7-19(25-13-18)27-14-16(3)24-12-17(27)4/h6-7,9,11,13,15-17,24H,5,8,10,12,14H2,1-4H3,(H,23,28)/t16-,17+/m1/s1
• InChIKey: HYNOWZURXOGKOP-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC传统名: 6-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.6046295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8569337
• LogD (pH = 7.4): 0.4150975
• Log P: 2.1630864
• 摩尔折射率: 112.6593 cm^3
• 极化性: 42.628155 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 1.82
• LOG S: -3.56
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7