3-{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: 721480
• 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(CCC(=O)N)C
• Canonical SMILES: NC(=O)CCN(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C)C
• InChI: InChI=1S/C18H21N5O4/c1-10-7-12(11(2)27-10)14-9-23-8-13(20-16(23)18(26)22(14)4)17(25)21(3)6-5-15(19)24/h7-9H,5-6H2,1-4H3,(H2,19,24)
• InChIKey: LCSXNCSUZWCCLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{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: 3-{1-[6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxoimidazo[1,2-a]pyrazin-2-yl]-N-methylformamido}propanamide
• 别名: N-(3-amino-3-oxopropyl)-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: 15.442459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6301021
• LogD (pH = 7.4): -0.63010204
• Log P: -0.63010204
• 摩尔折射率: 99.269 cm^3
• 极化性: 36.20706 Å^3
• 极化表面积: 114.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.47
• 极化表面积: 115.84 Å^2
• 可自由旋转的化学键: 5