N-[(6-methylquinolin-5-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 701933
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCc1c2c(nccc2)ccc1C
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)NCc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C18H19N5O/c1-12-4-5-15-13(3-2-6-20-15)14(12)9-21-18(24)16-11-23-8-7-19-10-17(23)22-16/h2-6,11,19H,7-10H2,1H3,(H,21,24)
• InChIKey: GZBAIVPAORWYEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.257001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25561097
• LogD (pH = 7.4): 1.3327439
• Log P: 1.394158
• 摩尔折射率: 91.6937 cm^3
• 极化性: 36.035194 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.4
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3