N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 712516
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)c1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C18H17N5O2/c1-11-3-6-17-22-15(10-23(17)9-11)18(24)19-8-16-20-13-5-4-12(25-2)7-14(13)21-16/h3-7,9-10H,8H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: NHZCVMGHMYZKIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.415288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4345117
• LogD (pH = 7.4): 1.6556196
• Log P: 1.659364
• 摩尔折射率: 93.894 cm^3
• 极化性: 36.153496 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -5.04
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4