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

• ChemBase编号: 647708
• 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(N2CCN(CC2)CC)cc1)C(C)C
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H32N6O/c1-4-25-12-14-26(15-13-25)19-7-6-18(16-24-19)21(28)23-8-5-10-27-11-9-22-20(27)17(2)3/h6-7,9,11,16-17H,4-5,8,10,12-15H2,1-3H3,(H,23,28)
• InChIKey: ILOMIMFDAWQKND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.610545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0678619
• LogD (pH = 7.4): 1.4495072
• Log P: 2.0697923
• 摩尔折射率: 113.865 cm^3
• 极化性: 42.628265 Å^3
• 极化表面积: 66.29 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: 2.03
• LOG S: -5.07
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6