N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyridine-3-carboxamide

• ChemBase编号: 568900
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N2CC3N(CC2)CCC3)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCN2C(C1)CCC2)Cc1nccn1C
• InChI: InChI=1S/C20H28N6O/c1-3-24(15-19-21-8-10-23(19)2)20(27)16-6-7-18(22-13-16)26-12-11-25-9-4-5-17(25)14-26/h6-8,10,13,17H,3-5,9,11-12,14-15H2,1-2H3
• InChIKey: MRRZTBRDDHJMGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: N-ethyl-6-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4070892
• LogD (pH = 7.4): -0.2617293
• Log P: 1.3284049
• 摩尔折射率: 107.316 cm^3
• 极化性: 40.057575 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.9
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4