6-(2,5-dimethylfuran-3-yl)-7-methyl-2-[(3R)-3-methylpiperazine-1-carbonyl]-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 383208
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)C)c1)C(=O)N1C[C@H](NCC1)C
• Canonical SMILES: C[C@H]1NCCN(C1)C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C
• InChI: InChI=1S/C19H23N5O3/c1-11-8-23(6-5-20-11)18(25)15-9-24-10-16(14-7-12(2)27-13(14)3)22(4)19(26)17(24)21-15/h7,9-11,20H,5-6,8H2,1-4H3/t11-/m1/s1
• InChIKey: ZUOODRVDXRAGCH-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-7-methyl-2-[(3R)-3-methylpiperazine-1-carbonyl]-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-7-methyl-2-[(3R)-3-methylpiperazine-1-carbonyl]imidazo[1,2-a]pyrazin-8-one
• 别名: 6-(2,5-dimethyl-3-furyl)-7-methyl-2-{[(3R)-3-methylpiperazin-1-yl]carbonyl}imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0075428
• LogD (pH = 7.4): -0.28189582
• Log P: 0.34249118
• 摩尔折射率: 101.837 cm^3
• 极化性: 37.57269 Å^3
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.36
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 2