(2S)-2-{[6-(2,5-dimethylfuran-3-yl)-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazin-2-yl]formamido}propanamide

• ChemBase编号: 817611
• 分子式: C21H25N5O4
• 平均质量: 411.4543
• 单一同位素质量: 411.19065431
• SMILES: c12n(cc(n(c2=O)CC=C(C)C)c2c(oc(c2)C)C)cc(n1)C(=O)N[C@H](C(=O)N)C
• Canonical SMILES: CC(=CCn1c(cn2c(c1=O)nc(c2)C(=O)N[C@H](C(=O)N)C)c1cc(oc1C)C)C
• InChI: InChI=1S/C21H25N5O4/c1-11(2)6-7-26-17(15-8-12(3)30-14(15)5)10-25-9-16(24-19(25)21(26)29)20(28)23-13(4)18(22)27/h6,8-10,13H,7H2,1-5H3,(H2,22,27)(H,23,28)/t13-/m0/s1
• InChIKey: LBXGEIFKKGVRQR-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.948005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.83921945
• LogD (pH = 7.4): 0.8392194
• Log P: 0.83921945
• 摩尔折射率: 113.285 cm^3
• 极化性: 41.44547 Å^3
• 极化表面积: 123.46 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: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -4.15
• 极化表面积: 124.63 Å^2
• 可自由旋转的化学键: 6