6-(3-chlorophenyl)-8-oxo-7-(prop-2-en-1-yl)-N-(pyrimidin-4-ylmethyl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 597465
• 分子式: C21H17ClN6O2
• 平均质量: 420.85168
• 单一同位素质量: 420.11015149
• SMILES: c12n(cc(n(c2=O)CC=C)c2cc(Cl)ccc2)cc(n1)C(=O)NCc1ncncc1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCc1ccncn1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H17ClN6O2/c1-2-8-28-18(14-4-3-5-15(22)9-14)12-27-11-17(26-19(27)21(28)30)20(29)24-10-16-6-7-23-13-25-16/h2-7,9,11-13H,1,8,10H2,(H,24,29)
• InChIKey: HWCTUSZPKOHIHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-8-oxo-7-(prop-2-en-1-yl)-N-(pyrimidin-4-ylmethyl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(3-chlorophenyl)-8-oxo-7-(prop-2-en-1-yl)-N-(pyrimidin-4-ylmethyl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-6-(3-chlorophenyl)-8-oxo-N-(pyrimidin-4-ylmethyl)-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.745216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9165064
• LogD (pH = 7.4): 1.9165289
• Log P: 1.9165294
• 摩尔折射率: 113.6755 cm^3
• 极化性: 42.113636 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.67
• 极化表面积: 94.18 Å^2
• 可自由旋转的化学键: 6