7-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)-N-[(2S)-1-hydroxypropan-2-yl]-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 581538
• 分子式: C21H23FN4O4
• 平均质量: 414.4301232
• 单一同位素质量: 414.17033346
• SMILES: n1(c(cn2c(nc(c2)C(=O)N[C@H](CO)C)c1=O)c1c(cc(cc1)OC)F)CC1CC1
• Canonical SMILES: OC[C@@H](NC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccc(cc1F)OC)CC1CC1)C
• InChI: InChI=1S/C21H23FN4O4/c1-12(11-27)23-20(28)17-9-25-10-18(15-6-5-14(30-2)7-16(15)22)26(8-13-3-4-13)21(29)19(25)24-17/h5-7,9-10,12-13,27H,3-4,8,11H2,1-2H3,(H,23,28)/t12-/m0/s1
• InChIKey: KGAHLVNFADMLKD-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)-N-[(2S)-1-hydroxypropan-2-yl]-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 7-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)-N-[(2S)-1-hydroxypropan-2-yl]-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)-N-[(1S)-2-hydroxy-1-methylethyl]-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.987072
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1908813
• LogD (pH = 7.4): 1.1908811
• Log P: 1.1908813
• 摩尔折射率: 108.286 cm^3
• 极化性: 40.353397 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.43
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 7