7-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-N,N,2-trimethyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 849285
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n2c(nc1C)CN(Cc1nc3c(c(c1)O)cc(cc3)C)CC2)C(=O)N(C)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCn2c(C1)nc(c2C(=O)N(C)C)C
• InChI: InChI=1S/C21H25N5O2/c1-13-5-6-17-16(9-13)18(27)10-15(23-17)11-25-7-8-26-19(12-25)22-14(2)20(26)21(28)24(3)4/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,23,27)
• InChIKey: YVODYBCHIRIIOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-N,N,2-trimethyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-N,N,2-trimethyl-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-N,N,2-trimethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.241883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4160535
• LogD (pH = 7.4): 1.4433155
• Log P: 1.4443096
• 摩尔折射率: 108.1848 cm^3
• 极化性: 42.081165 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.06
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3