N-{2-cyclobutyl-1-methyl-5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]-1H-1,3-benzodiazol-7-yl}oxolane-2-carboxamide

• ChemBase编号: 714939
• 分子式: C26H31N7O3
• 平均质量: 489.56944
• 单一同位素质量: 489.24883789
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)N1CCN(c3nccnc3)CC1)c2)C1CCC1)C
• Canonical SMILES: O=C(c1cc(NC(=O)C2CCCO2)c2c(c1)nc(n2C)C1CCC1)N1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C26H31N7O3/c1-31-23-19(29-24(31)17-4-2-5-17)14-18(15-20(23)30-25(34)21-6-3-13-36-21)26(35)33-11-9-32(10-12-33)22-16-27-7-8-28-22/h7-8,14-17,21H,2-6,9-13H2,1H3,(H,30,34)
• InChIKey: YANZHZONGZUNSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-cyclobutyl-1-methyl-5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]-1H-1,3-benzodiazol-7-yl}oxolane-2-carboxamide
• IUPAC传统名: N-{2-cyclobutyl-3-methyl-6-[4-(pyrazin-2-yl)piperazine-1-carbonyl]-1,3-benzodiazol-4-yl}oxolane-2-carboxamide
• 别名: N-(2-cyclobutyl-1-methyl-5-{[4-(2-pyrazinyl)-1-piperazinyl]carbonyl}-1H-benzimidazol-7-yl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 11.459537
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5558206
• LogD (pH = 7.4): 1.7049491
• Log P: 1.7072972
• 摩尔折射率: 136.3289 cm^3
• 极化性: 51.76456 Å^3
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.16
• LOG S: -6.09
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 5