N-[cyclopropyl(4-methoxyphenyl)methyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 551724
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NC(C1CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(C1CC1)NC(=O)c1ccc2n(c1)cc(n2)C
• InChI: InChI=1S/C20H21N3O2/c1-13-11-23-12-16(7-10-18(23)21-13)20(24)22-19(14-3-4-14)15-5-8-17(25-2)9-6-15/h5-12,14,19H,3-4H2,1-2H3,(H,22,24)
• InChIKey: SOEONQYITNXYKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methoxyphenyl)methyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methoxyphenyl)methyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[cyclopropyl(4-methoxyphenyl)methyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.369007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7174845
• LogD (pH = 7.4): 2.3514514
• Log P: 2.3723822
• 摩尔折射率: 97.191 cm^3
• 极化性: 36.630203 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 3.22
• LOG S: -4.4
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5