N-(butan-2-yl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 386917
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(C(=O)N(Cc2cnccc2)C(CC)C)cn2c(ncc2)cc1
• Canonical SMILES: CCC(N(C(=O)c1ccc2n(c1)ccn2)Cc1cccnc1)C
• InChI: InChI=1S/C18H20N4O/c1-3-14(2)22(12-15-5-4-8-19-11-15)18(23)16-6-7-17-20-9-10-21(17)13-16/h4-11,13-14H,3,12H2,1-2H3
• InChIKey: NYXYLCUZZFNEKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-N-(sec-butyl)imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-(sec-butyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1619073
• LogD (pH = 7.4): 1.8349569
• Log P: 1.860248
• 摩尔折射率: 90.9553 cm^3
• 极化性: 34.01859 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -1.83
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5