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

• ChemBase编号: 617837
• 分子式: C20H21ClN4O3
• 平均质量: 400.85874
• 单一同位素质量: 400.13021823
• SMILES: c12n(cc(n(c2=O)CC=C)c2cc(Cl)ccc2)cc(n1)C(=O)NC(COC)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NC(COC)C)c1cccc(c1)Cl
• InChI: InChI=1S/C20H21ClN4O3/c1-4-8-25-17(14-6-5-7-15(21)9-14)11-24-10-16(23-18(24)20(25)27)19(26)22-13(2)12-28-3/h4-7,9-11,13H,1,8,12H2,2-3H3,(H,22,26)
• InChIKey: LMJJTVGAPYWAQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.020313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4036944
• LogD (pH = 7.4): 2.4036942
• Log P: 2.4036944
• 摩尔折射率: 108.3831 cm^3
• 极化性: 40.527523 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.22
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7