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

• ChemBase编号: 630532
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1onc(c1)C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C)Cc1onc(c1)C
• InChI: InChI=1S/C23H25N5O2/c1-17-13-19(30-25-17)15-26(2)16-20-22(24-21-11-7-8-12-28(20)21)23(29)27(3)14-18-9-5-4-6-10-18/h4-13H,14-16H2,1-3H3
• InChIKey: MPAMVIUNGVRMPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.02
• 极化表面积: 66.88 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1065251
• LogD (pH = 7.4): 2.1152904
• Log P: 2.169653
• 摩尔折射率: 117.9926 cm^3
• 极化性: 43.785442 Å^3
• 极化表面积: 66.88 Å^2
• 可自由旋转的化学键: 7