6-(2,5-dihydro-1H-pyrrol-1-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase编号: 352862
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CC=CC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CC=CC1)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C19H25N5O/c1-15(2)18-20-9-13-24(18)12-5-8-21-19(25)16-6-7-17(22-14-16)23-10-3-4-11-23/h3-4,6-7,9,13-15H,5,8,10-12H2,1-2H3,(H,21,25)
• InChIKey: KERMCFKCXDUZRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dihydro-1H-pyrrol-1-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(2,5-dihydropyrrol-1-yl)-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(2,5-dihydro-1H-pyrrol-1-yl)-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.600779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1746818
• LogD (pH = 7.4): 2.0623426
• Log P: 2.2215555
• 摩尔折射率: 101.4159 cm^3
• 极化性: 37.176853 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.25
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7