6-(4-methoxyphenyl)-7-methyl-8-oxo-N-[(2R)-pyrrolidin-2-ylmethyl]-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 708543
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12n(cc(n(c2=O)C)c2ccc(cc2)OC)cc(n1)C(=O)NC[C@@H]1NCCC1
• Canonical SMILES: COc1ccc(cc1)c1cn2cc(nc2c(=O)n1C)C(=O)NC[C@H]1CCCN1
• InChI: InChI=1S/C20H23N5O3/c1-24-17(13-5-7-15(28-2)8-6-13)12-25-11-16(23-18(25)20(24)27)19(26)22-10-14-4-3-9-21-14/h5-8,11-12,14,21H,3-4,9-10H2,1-2H3,(H,22,26)/t14-/m1/s1
• InChIKey: PXKYIQVDRKAHHJ-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxyphenyl)-7-methyl-8-oxo-N-[(2R)-pyrrolidin-2-ylmethyl]-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(4-methoxyphenyl)-7-methyl-8-oxo-N-[(2R)-pyrrolidin-2-ylmethyl]imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(4-methoxyphenyl)-7-methyl-8-oxo-N-[(2R)-pyrrolidin-2-ylmethyl]-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.922814
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.593222
• LogD (pH = 7.4): -2.257558
• Log P: 0.6422901
• 摩尔折射率: 105.3521 cm^3
• 极化性: 39.665165 Å^3
• 极化表面积: 88.49 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: 0.6
• LOG S: -2.49
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5