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

• ChemBase编号: 402921
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: c12n(cc(n(c2=O)CC=C)c2cc(Cl)ccc2)cc(n1)C(=O)NC1CCC1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NC1CCC1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H19ClN4O2/c1-2-9-25-17(13-5-3-6-14(21)10-13)12-24-11-16(23-18(24)20(25)27)19(26)22-15-7-4-8-15/h2-3,5-6,10-12,15H,1,4,7-9H2,(H,22,26)
• InChIKey: OXJGQICVNFAFHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-N-cyclobutyl-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(3-chlorophenyl)-N-cyclobutyl-8-oxo-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-6-(3-chlorophenyl)-N-cyclobutyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.048263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.944228
• LogD (pH = 7.4): 2.944228
• Log P: 2.944228
• 摩尔折射率: 104.733 cm^3
• 极化性: 39.088627 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 3.03
• LOG S: -4.58
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 5