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

• ChemBase编号: 783450
• 分子式: C22H34N6O
• 平均质量: 398.54496
• 单一同位素质量: 398.27940974
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CC(N(CC2)C)CC)cc1)C(C)C
• Canonical SMILES: CCC1CN(CCN1C)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C22H34N6O/c1-5-19-16-28(14-13-26(19)4)20-8-7-18(15-25-20)22(29)24-9-6-11-27-12-10-23-21(27)17(2)3/h7-8,10,12,15,17,19H,5-6,9,11,13-14,16H2,1-4H3,(H,24,29)
• InChIKey: JTPNDLLOAGEEGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.609997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.78063023
• LogD (pH = 7.4): 1.800399
• Log P: 2.6520817
• 摩尔折射率: 118.0592 cm^3
• 极化性: 44.46935 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: 2.38
• LOG S: -5.32
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6