N-butyl-3-[(cyclobutylamino)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 492661
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(c(n2c(n1)cccc2)CNC1CCC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CNC1CCC1)cccc2)C
• InChI: InChI=1S/C18H26N4O/c1-3-4-11-21(2)18(23)17-15(13-19-14-8-7-9-14)22-12-6-5-10-16(22)20-17/h5-6,10,12,14,19H,3-4,7-9,11,13H2,1-2H3
• InChIKey: PPAVDIXJQINVHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-[(cyclobutylamino)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-[(cyclobutylamino)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-[(cyclobutylamino)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.74930316
• LogD (pH = 7.4): 0.86621416
• Log P: 2.1557744
• 摩尔折射率: 93.2475 cm^3
• 极化性: 35.335846 Å^3
• 极化表面积: 49.64 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: 1.88
• LOG S: -3.01
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5