7-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 497174
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(n2c(nc1)CN(C(=O)Cc1c3c(oc1)c(c(cc3C)C)C)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C20H22N4O3/c1-11-6-12(2)18-14(10-27-19(18)13(11)3)7-17(25)23-4-5-24-15(20(21)26)8-22-16(24)9-23/h6,8,10H,4-5,7,9H2,1-3H3,(H2,21,26)
• InChIKey: RXYSGIODEGECFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.424216
• LogD (pH = 7.4): 1.45238
• Log P: 1.4527533
• 摩尔折射率: 101.7239 cm^3
• 极化性: 38.930775 Å^3
• 极化表面积: 94.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.83
• 极化表面积: 94.36 Å^2
• 可自由旋转的化学键: 3