7-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-N,N,2-trimethyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 721721
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(n2c(nc1C)CN(CC2)Cc1ccc(CCC(O)(C)C)cc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1c(C)nc2n1CCN(C2)Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C22H32N4O2/c1-16-20(21(27)24(4)5)26-13-12-25(15-19(26)23-16)14-18-8-6-17(7-9-18)10-11-22(2,3)28/h6-9,28H,10-15H2,1-5H3
• InChIKey: DJCDZSXJUYKJJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-N,N,2-trimethyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-N,N,2-trimethyl-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[4-(3-hydroxy-3-methylbutyl)benzyl]-N,N,2-trimethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4249479
• LogD (pH = 7.4): 1.6544805
• Log P: 1.6583588
• 摩尔折射率: 112.9925 cm^3
• 极化性: 42.850815 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.81
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6