N-[3-(2,5-dimethylphenoxy)propyl]-N-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 606603
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N(CCCOc1c(ccc(c1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)OCCCN(C(=O)c1cn2c(n1)CNCC2)C)C
• InChI: InChI=1S/C19H26N4O2/c1-14-5-6-15(2)17(11-14)25-10-4-8-22(3)19(24)16-13-23-9-7-20-12-18(23)21-16/h5-6,11,13,20H,4,7-10,12H2,1-3H3
• InChIKey: QZMBQLAEUBZWAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,5-dimethylphenoxy)propyl]-N-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[3-(2,5-dimethylphenoxy)propyl]-N-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[3-(2,5-dimethylphenoxy)propyl]-N-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84324086
• LogD (pH = 7.4): 1.8922238
• Log P: 1.953137
• 摩尔折射率: 98.5153 cm^3
• 极化性: 37.3916 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.83
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6