N-benzyl-N-methyl-3-({[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 839114
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(nc2n(c1CNCc1onc(c1)C)cccc2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: Cc1noc(c1)CNCc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H23N5O2/c1-16-12-18(29-25-16)13-23-14-19-21(24-20-10-6-7-11-27(19)20)22(28)26(2)15-17-8-4-3-5-9-17/h3-12,23H,13-15H2,1-2H3
• InChIKey: ZYRXNASCHOYROQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-({[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-3-({[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-N-methyl-3-({[(3-methyl-5-isoxazolyl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6765069
• LogD (pH = 7.4): 1.7257347
• Log P: 1.786605
• 摩尔折射率: 112.6979 cm^3
• 极化性: 41.945038 Å^3
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -4.05
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 7