N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)benzamide

• ChemBase编号: 440294
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1ccc(CN(Cc2nnc(o2)C)C)cc1
• Canonical SMILES: CN(Cc1nnc(o1)C)Cc1ccc(cc1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C20H24N6O2/c1-14-23-24-19(28-14)13-25(2)12-15-6-8-16(9-7-15)20(27)22-18-11-21-17-5-3-4-10-26(17)18/h6-9,11H,3-5,10,12-13H2,1-2H3,(H,22,27)
• InChIKey: LUJWMFSIISAZQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)benzamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)benzamide
• 别名: 4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.954714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58162016
• LogD (pH = 7.4): 0.83994037
• Log P: 0.8978048
• 摩尔折射率: 108.4819 cm^3
• 极化性: 39.7646 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.29
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6