N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 846420
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NC(c1n(ccn1)C)C(C)C
• Canonical SMILES: CC(C(c1nccn1C)NC(=O)c1ccc2n(c1)cc(n2)c1ccccc1)C
• InChI: InChI=1S/C22H23N5O/c1-15(2)20(21-23-11-12-26(21)3)25-22(28)17-9-10-19-24-18(14-27(19)13-17)16-7-5-4-6-8-16/h4-15,20H,1-3H3,(H,25,28)
• InChIKey: NYIDDTNCZXFEAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.245637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5295873
• LogD (pH = 7.4): 3.2081366
• Log P: 3.2260466
• 摩尔折射率: 109.9563 cm^3
• 极化性: 42.617397 Å^3
• 极化表面积: 64.22 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: 2.88
• LOG S: -4.38
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5