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

• ChemBase编号: 511788
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CCN(CC2)C)cc1)C(C)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C20H30N6O/c1-16(2)19-21-8-10-26(19)9-4-7-22-20(27)17-5-6-18(23-15-17)25-13-11-24(3)12-14-25/h5-6,8,10,15-16H,4,7,9,11-14H2,1-3H3,(H,22,27)
• InChIKey: GGSHLAPQGRHFCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.610546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1724929
• LogD (pH = 7.4): 1.2463593
• Log P: 1.7129842
• 摩尔折射率: 109.1164 cm^3
• 极化性: 40.78765 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: 1.33
• LOG S: -4.74
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6