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

• ChemBase编号: 644367
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: c1(nc2n(cc(n(c2=O)CC=C(C)C)c2cc(Cl)ccc2)c1)C(=O)N(C)C
• Canonical SMILES: CC(=CCn1c(cn2c(c1=O)nc(c2)C(=O)N(C)C)c1cccc(c1)Cl)C
• InChI: InChI=1S/C20H21ClN4O2/c1-13(2)8-9-25-17(14-6-5-7-15(21)10-14)12-24-11-16(19(26)23(3)4)22-18(24)20(25)27/h5-8,10-12H,9H2,1-4H3
• InChIKey: YHQRGUHQRHESBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-N,N-dimethyl-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(3-chlorophenyl)-N,N-dimethyl-7-(3-methylbut-2-en-1-yl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(3-chlorophenyl)-N,N-dimethyl-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): 2.887767
• LogD (pH = 7.4): 2.887767
• Log P: 2.887767
• 摩尔折射率: 107.773 cm^3
• 极化性: 39.808876 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.35
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 4