N-[2-(2,4,6-trimethylphenoxy)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 659539
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCCOc1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)OCCNC(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C18H24N4O2/c1-12-8-13(2)17(14(3)9-12)24-7-5-20-18(23)15-11-22-6-4-19-10-16(22)21-15/h8-9,11,19H,4-7,10H2,1-3H3,(H,20,23)
• InChIKey: DAIFQYOPXKSWPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4,6-trimethylphenoxy)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(2,4,6-trimethylphenoxy)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[2-(mesityloxy)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.287372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0718944
• LogD (pH = 7.4): 2.1218474
• Log P: 2.1829226
• 摩尔折射率: 93.7944 cm^3
• 极化性: 35.476242 Å^3
• 极化表面积: 68.18 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: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.21
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5