N-benzyl-3-({[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 699343
• 分子式: C26H32N6O
• 平均质量: 444.57188
• 单一同位素质量: 444.26375967
• SMILES: c1(c(n2c(n1)cccc2)CNC(Cn1cncc1)C(C)(C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNC(C(C)(C)C)Cn1ccnc1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H32N6O/c1-26(2,3)22(18-31-15-13-27-19-31)28-16-21-24(29-23-12-8-9-14-32(21)23)25(33)30(4)17-20-10-6-5-7-11-20/h5-15,19,22,28H,16-18H2,1-4H3
• InChIKey: YDZMSTIJFIUXGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-({[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-({[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-({[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]amino}methyl)-N-methylimidazo[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): 0.06616502
• LogD (pH = 7.4): 2.0555108
• Log P: 3.2352133
• 摩尔折射率: 131.9273 cm^3
• 极化性: 50.14873 Å^3
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.81
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 9