N-[(3S,4R)-4-hydroxyoxolan-3-yl]-6-(4-methoxyphenyl)-N-methyl-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 772528
• 分子式: C22H24N4O5
• 平均质量: 424.44976
• 单一同位素质量: 424.17466989
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2ccc(cc2)OC)c1)C(=O)N([C@@H]1[C@@H](O)COC1)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N([C@H]1COC[C@@H]1O)C)c1ccc(cc1)OC
• InChI: InChI=1S/C22H24N4O5/c1-4-9-26-17(14-5-7-15(30-3)8-6-14)11-25-10-16(23-20(25)22(26)29)21(28)24(2)18-12-31-13-19(18)27/h4-8,10-11,18-19,27H,1,9,12-13H2,2-3H3/t18-,19-/m0/s1
• InChIKey: UMTFIUIPRQNIDZ-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-6-(4-methoxyphenyl)-N-methyl-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-6-(4-methoxyphenyl)-N-methyl-8-oxo-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-6-(4-methoxyphenyl)-N-methyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.726324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.70698655
• LogD (pH = 7.4): 0.70698637
• Log P: 0.7069866
• 摩尔折射率: 114.1831 cm^3
• 极化性: 42.928852 Å^3
• 极化表面积: 97.13 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: 6
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.7
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 6