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

• ChemBase编号: 772509
• 分子式: C18H17ClN4O2
• 平均质量: 356.80618
• 单一同位素质量: 356.10400348
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2cc(Cl)ccc2)c1)C(=O)N(C)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N(C)C)c1cccc(c1)Cl
• InChI: InChI=1S/C18H17ClN4O2/c1-4-8-23-15(12-6-5-7-13(19)9-12)11-22-10-14(17(24)21(2)3)20-16(22)18(23)25/h4-7,9-11H,1,8H2,2-3H3
• InChIKey: MJNWMRIPJXCXMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-N,N-dimethyl-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,N-dimethyl-8-oxo-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-6-(3-chlorophenyl)-N,N-dimethyl-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): 2.2577708
• LogD (pH = 7.4): 2.2577708
• Log P: 2.2577708
• 摩尔折射率: 97.8175 cm^3
• 极化性: 36.13803 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: 1.68
• LOG S: -3.24
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 4