N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(pyrrolidin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 613063
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N2CCCC2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCCC1)Cc1nccn1C
• InChI: InChI=1S/C17H23N5O/c1-3-21(13-16-18-8-11-20(16)2)17(23)14-6-7-15(19-12-14)22-9-4-5-10-22/h6-8,11-12H,3-5,9-10,13H2,1-2H3
• InChIKey: DOSZPIXZJNVWFV-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-(pyrrolidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-methylimidazol-2-yl)methyl]-6-(pyrrolidin-1-yl)pyridine-3-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(1-pyrrolidinyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.78597075
• LogD (pH = 7.4): 1.4026382
• Log P: 1.4215182
• 摩尔折射率: 91.5957 cm^3
• 极化性: 33.73665 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.77
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4