6-methyl-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 418343
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C22H23N5O/c1-16-8-9-21-24-20(15-27(21)14-16)22(28)25-19(18-6-4-3-5-7-18)10-12-26-13-11-23-17(26)2/h3-9,11,13-15,19H,10,12H2,1-2H3,(H,25,28)
• InChIKey: MJBSICRHEPPCIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.74577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5854211
• LogD (pH = 7.4): 2.362302
• Log P: 2.6073291
• 摩尔折射率: 110.1101 cm^3
• 极化性: 41.177525 Å^3
• 极化表面积: 64.22 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: 1
• Log P: 3.11
• LOG S: -4.58
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 6