6-(2,5-dimethylfuran-3-yl)-8-oxo-7-(prop-2-en-1-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 687438
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)cc(n1)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N[C@@H]1CC[C@H](CC1)O)c1cc(oc1C)C
• InChI: InChI=1S/C22H26N4O4/c1-4-9-26-19(17-10-13(2)30-14(17)3)12-25-11-18(24-20(25)22(26)29)21(28)23-15-5-7-16(27)8-6-15/h4,10-12,15-16,27H,1,5-9H2,2-3H3,(H,23,28)/t15-,16-
• InChIKey: INRMMYLVJIUFMO-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-8-oxo-7-(prop-2-en-1-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-8-oxo-7-(prop-2-en-1-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-6-(2,5-dimethyl-3-furyl)-N-(trans-4-hydroxycyclohexyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.022113
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3819703
• LogD (pH = 7.4): 1.3819702
• Log P: 1.3819703
• 摩尔折射率: 113.6125 cm^3
• 极化性: 41.94933 Å^3
• 极化表面积: 100.6 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: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.84
• 极化表面积: 101.77 Å^2
• 可自由旋转的化学键: 5