6-(3-chlorophenyl)-N-methyl-7-(3-methylbut-2-en-1-yl)-8-oxo-N-(propan-2-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 318936
• 分子式: C22H25ClN4O2
• 平均质量: 412.9125
• 单一同位素质量: 412.16660374
• SMILES: c1(nc2n(cc(n(c2=O)CC=C(C)C)c2cc(Cl)ccc2)c1)C(=O)N(C(C)C)C
• Canonical SMILES: CC(=CCn1c(cn2c(c1=O)nc(c2)C(=O)N(C(C)C)C)c1cccc(c1)Cl)C
• InChI: InChI=1S/C22H25ClN4O2/c1-14(2)9-10-27-19(16-7-6-8-17(23)11-16)13-26-12-18(24-20(26)22(27)29)21(28)25(5)15(3)4/h6-9,11-13,15H,10H2,1-5H3
• InChIKey: CRXIRMHAQZJXOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-N-methyl-7-(3-methylbut-2-en-1-yl)-8-oxo-N-(propan-2-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(3-chlorophenyl)-N-isopropyl-N-methyl-7-(3-methylbut-2-en-1-yl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(3-chlorophenyl)-N-isopropyl-N-methyl-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

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.66115
• LogD (pH = 7.4): 3.66115
• Log P: 3.66115
• 摩尔折射率: 116.9404 cm^3
• 极化性: 43.483097 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 3.63
• LOG S: -5.31
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 5