7-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)-N-(3-hydroxypropyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 784331
• 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)NCCCO)c1=O)c1c(cc(cc1)OC)F)CC1CC1
• Canonical SMILES: OCCCNC(=O)c1nc2n(c1)cc(n(c2=O)CC1CC1)c1ccc(cc1F)OC
• InChI: InChI=1S/C21H23FN4O4/c1-30-14-5-6-15(16(22)9-14)18-12-25-11-17(20(28)23-7-2-8-27)24-19(25)21(29)26(18)10-13-3-4-13/h5-6,9,11-13,27H,2-4,7-8,10H2,1H3,(H,23,28)
• InChIKey: QGVXVCCOKWUROH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)-N-(3-hydroxypropyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 7-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)-N-(3-hydroxypropyl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)-N-(3-hydroxypropyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.937891
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.83426595
• LogD (pH = 7.4): 0.8342658
• Log P: 0.83426595
• 摩尔折射率: 108.7326 cm^3
• 极化性: 40.353424 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -3.2
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 8