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

• ChemBase编号: 681515
• 分子式: C27H32N6O3
• 平均质量: 488.58138
• 单一同位素质量: 488.25358891
• SMILES: c1(C(=O)N(Cc2n3c(nc2)cccc3)C)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)N(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C27H32N6O3/c1-31(17-21-16-28-24-10-6-7-11-33(21)24)27(35)22-14-20(30-26(34)19-8-4-3-5-9-19)15-23-25(22)32(18-29-23)12-13-36-2/h6-7,10-11,14-16,18-19H,3-5,8-9,12-13,17H2,1-2H3,(H,30,34)
• InChIKey: ZDIVZZNXTVKRIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.296541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8103197
• LogD (pH = 7.4): 2.4896603
• Log P: 2.5161874
• 摩尔折射率: 140.2142 cm^3
• 极化性: 53.209114 Å^3
• 极化表面积: 93.76 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: 1
• Log P: 3.09
• LOG S: -6.01
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 7