2-{1-[6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazin-2-yl]-N-methylformamido}propanamide

• ChemBase编号: 864692
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)C)c1)C(=O)N(C(C(=O)N)C)C
• Canonical SMILES: NC(=O)C(N(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C)C)C
• InChI: InChI=1S/C18H21N5O4/c1-9-6-12(11(3)27-9)14-8-23-7-13(20-16(23)18(26)22(14)5)17(25)21(4)10(2)15(19)24/h6-8,10H,1-5H3,(H2,19,24)
• InChIKey: FWAZTLBUHZHJFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazin-2-yl]-N-methylformamido}propanamide
• IUPAC传统名: 2-{1-[6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxoimidazo[1,2-a]pyrazin-2-yl]-N-methylformamido}propanamide
• 别名: N-(2-amino-1-methyl-2-oxoethyl)-6-(2,5-dimethyl-3-furyl)-N,7-dimethyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.074214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29835057
• LogD (pH = 7.4): -0.29835054
• Log P: -0.29835054
• 摩尔折射率: 99.0635 cm^3
• 极化性: 36.207 Å^3
• 极化表面积: 114.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.62
• 极化表面积: 115.84 Å^2
• 可自由旋转的化学键: 4