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

• ChemBase编号: 459482
• 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(NC2CCC2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)NC1CCC1)Cc1nccn1C
• InChI: InChI=1S/C17H23N5O/c1-3-22(12-16-18-9-10-21(16)2)17(23)13-7-8-15(19-11-13)20-14-5-4-6-14/h7-11,14H,3-6,12H2,1-2H3,(H,19,20)
• InChIKey: MYONACCWCJOWED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclobutylamino)-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(cyclobutylamino)-N-ethyl-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(cyclobutylamino)-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6223697
• LogD (pH = 7.4): 1.2711787
• Log P: 1.2905883
• 摩尔折射率: 91.6321 cm^3
• 极化性: 33.737183 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -4.26
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5