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

• ChemBase编号: 731226
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)cc(n1)C(=O)NCC1CC1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCC1CC1)c1cc(oc1C)C
• InChI: InChI=1S/C20H22N4O3/c1-4-7-24-17(15-8-12(2)27-13(15)3)11-23-10-16(22-18(23)20(24)26)19(25)21-9-14-5-6-14/h4,8,10-11,14H,1,5-7,9H2,2-3H3,(H,21,25)
• InChIKey: ZUCKRUBZCSSZDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.93911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7499955
• LogD (pH = 7.4): 1.7499955
• Log P: 1.7499956
• 摩尔折射率: 102.8708 cm^3
• 极化性: 37.629955 Å^3
• 极化表面积: 80.37 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.99
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 6