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

• ChemBase编号: 314419
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CC(OCC2)(C)C)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCOC(C1)(C)C)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H31N5O2/c1-16(2)19-22-9-11-25(19)10-5-8-23-20(27)17-6-7-18(24-14-17)26-12-13-28-21(3,4)15-26/h6-7,9,11,14,16H,5,8,10,12-13,15H2,1-4H3,(H,23,27)
• InChIKey: NSNURVXTXKQPLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.605514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2924584
• LogD (pH = 7.4): 2.1852243
• Log P: 2.3445158
• 摩尔折射率: 111.1978 cm^3
• 极化性: 41.801064 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 2.11
• LOG S: -3.81
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7