2-(1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 558736
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H24N6O/c1-13-4-2-6-15-18(13)24-19(23-15)14-5-3-8-26(11-14)20(27)16-12-25-9-7-21-10-17(25)22-16/h2,4,6,12,14,21H,3,5,7-11H2,1H3,(H,23,24)
• InChIKey: JMPQCCYBKZEJDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 12.237624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11924606
• LogD (pH = 7.4): 1.5029526
• Log P: 1.5706389
• 摩尔折射率: 103.0499 cm^3
• 极化性: 40.373413 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.25
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 2