N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 349833
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCCNc1nc(nc(c1)C)CCCC
• Canonical SMILES: CCCCc1nc(NCCNC(=O)c2cn3c(n2)CNCC3)cc(n1)C
• InChI: InChI=1S/C18H27N7O/c1-3-4-5-15-22-13(2)10-16(24-15)20-6-7-21-18(26)14-12-25-9-8-19-11-17(25)23-14/h10,12,19H,3-9,11H2,1-2H3,(H,21,26)(H,20,22,24)
• InChIKey: QJWHNKPWHCUWAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-{2-[(2-butyl-6-methyl-4-pyrimidinyl)amino]ethyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.301643
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2713544
• LogD (pH = 7.4): 1.0380589
• Log P: 1.2195327
• 摩尔折射率: 102.424 cm^3
• 极化性: 37.918793 Å^3
• 极化表面积: 96.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.25
• LOG S: -2.87
• 极化表面积: 96.76 Å^2
• 可自由旋转的化学键: 8