N-[(4-hydroxyphenyl)methyl]-2-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 577773
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(C(=O)N(Cc2ccc(cc2)O)Cc2ccncc2)cn2c(nc(c2)C)cc1
• Canonical SMILES: Oc1ccc(cc1)CN(C(=O)c1ccc2n(c1)cc(n2)C)Cc1ccncc1
• InChI: InChI=1S/C22H20N4O2/c1-16-12-25-15-19(4-7-21(25)24-16)22(28)26(14-18-8-10-23-11-9-18)13-17-2-5-20(27)6-3-17/h2-12,15,27H,13-14H2,1H3
• InChIKey: CJNFIRFCUAHEBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyphenyl)methyl]-2-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(4-hydroxyphenyl)methyl]-2-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-(4-hydroxybenzyl)-2-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.489031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3589071
• LogD (pH = 7.4): 2.091021
• Log P: 2.1166205
• 摩尔折射率: 108.4489 cm^3
• 极化性: 40.4549 Å^3
• 极化表面积: 70.73 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.19
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 5