5-cyclohexaneamido-1-(2-methoxyethyl)-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 827403
• 分子式: C27H32N6O3
• 平均质量: 488.58138
• 单一同位素质量: 488.25358891
• SMILES: c1(c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1)C(=O)NCc1nc2n(c1)c(ccc2)C
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCc1cn2c(n1)cccc2C
• InChI: InChI=1S/C27H32N6O3/c1-18-7-6-10-24-30-21(16-33(18)24)15-28-27(35)22-13-20(31-26(34)19-8-4-3-5-9-19)14-23-25(22)32(17-29-23)11-12-36-2/h6-7,10,13-14,16-17,19H,3-5,8-9,11-12,15H2,1-2H3,(H,28,35)(H,31,34)
• InChIKey: XTTLICYUVQUDEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclohexaneamido-1-(2-methoxyethyl)-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-cyclohexaneamido-3-(2-methoxyethyl)-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(cyclohexylcarbonyl)amino]-1-(2-methoxyethyl)-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.264044
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.017552
• LogD (pH = 7.4): 2.636902
• Log P: 2.6535435
• 摩尔折射率: 140.0675 cm^3
• 极化性: 53.132572 Å^3
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.85
• LOG S: -6.96
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 7