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

• ChemBase编号: 683465
• 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(N2CC(NCC2)C)cc1)C(C)C
• Canonical SMILES: CC1NCCN(C1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C20H30N6O/c1-15(2)19-22-9-11-25(19)10-4-7-23-20(27)17-5-6-18(24-13-17)26-12-8-21-16(3)14-26/h5-6,9,11,13,15-16,21H,4,7-8,10,12,14H2,1-3H3,(H,23,27)
• InChIKey: URJYHEBLHUHJIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-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-(3-methylpiperazin-1-yl)pyridine-3-carboxamide
• 别名: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-6-(3-methylpiperazin-1-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.61005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.220372
• LogD (pH = 7.4): 0.12581624
• Log P: 1.7465113
• 摩尔折射率: 108.2405 cm^3
• 极化性: 40.787643 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: 1.32
• LOG S: -3.03
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7