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

• ChemBase编号: 788629
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CC(N(CC2)C)C)cc1)C(C)C
• Canonical SMILES: CN1CCN(CC1C)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H32N6O/c1-16(2)20-22-9-11-26(20)10-5-8-23-21(28)18-6-7-19(24-14-18)27-13-12-25(4)17(3)15-27/h6-7,9,11,14,16-17H,5,8,10,12-13,15H2,1-4H3,(H,23,28)
• InChIKey: PVAMCLQJOGAXBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.610017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0183301
• LogD (pH = 7.4): 1.5021538
• Log P: 2.1295593
• 摩尔折射率: 113.5352 cm^3
• 极化性: 42.628258 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -5.12
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6