2-cyclobutyl-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1-methyl-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 865637
• 分子式: C27H30N6O3
• 平均质量: 486.5655
• 单一同位素质量: 486.23793885
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)NCCc1nc3n(c1)cccc3)c2)C1CCC1)C
• Canonical SMILES: O=C(c1cc(NC(=O)C2CCCO2)c2c(c1)nc(n2C)C1CCC1)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C27H30N6O3/c1-32-24-20(30-25(32)17-6-4-7-17)14-18(15-21(24)31-27(35)22-8-5-13-36-22)26(34)28-11-10-19-16-33-12-3-2-9-23(33)29-19/h2-3,9,12,14-17,22H,4-8,10-11,13H2,1H3,(H,28,34)(H,31,35)
• InChIKey: DXHRPTXIXPCRDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1-methyl-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-cyclobutyl-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1-methyl-7-(oxolane-2-amido)-1,3-benzodiazole-5-carboxamide
• 别名: 2-cyclobutyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1-methyl-7-[(tetrahydro-2-furanylcarbonyl)amino]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.459663
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5303483
• LogD (pH = 7.4): 2.386639
• Log P: 2.41553
• 摩尔折射率: 137.5521 cm^3
• 极化性: 52.40472 Å^3
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.95
• LOG S: -7.26
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 7