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

• ChemBase编号: 786328
• 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)c2c(Cl)cccc2)c1)C(=O)N(C(C)C)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N(C(C)C)C)c1ccccc1Cl
• InChI: InChI=1S/C20H21ClN4O2/c1-5-10-25-17(14-8-6-7-9-15(14)21)12-24-11-16(22-18(24)20(25)27)19(26)23(4)13(2)3/h5-9,11-13H,1,10H2,2-4H3
• InChIKey: QRFNWHGDKFSXEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-methyl-8-oxo-7-(prop-2-en-1-yl)-N-(propan-2-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-isopropyl-N-methyl-8-oxo-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-6-(2-chlorophenyl)-N-isopropyl-N-methyl-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): 3.031154
• LogD (pH = 7.4): 3.031154
• Log P: 3.031154
• 摩尔折射率: 106.9849 cm^3
• 极化性: 39.817905 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 2.33
• LOG S: -4.0
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 5