N-butyl-N-methyl-3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 854072
• 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)CN1CCCC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCCC1)cccc2)C
• InChI: InChI=1S/C18H26N4O/c1-3-4-10-20(2)18(23)17-15(14-21-11-7-8-12-21)22-13-6-5-9-16(22)19-17/h5-6,9,13H,3-4,7-8,10-12,14H2,1-2H3
• InChIKey: KRMLFOVLXVESLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.39477077
• LogD (pH = 7.4): 1.3647918
• Log P: 2.0344865
• 摩尔折射率: 94.271 cm^3
• 极化性: 35.335823 Å^3
• 极化表面积: 40.85 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: 3
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.82
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6