N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-methylpyrazine-2-carboxamide

• ChemBase编号: 846738
• 分子式: C13H15N5O
• 平均质量: 257.2911
• 单一同位素质量: 257.12766013
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C13H15N5O/c1-9-6-15-10(7-14-9)13(19)17-12-8-16-11-4-2-3-5-18(11)12/h6-8H,2-5H2,1H3,(H,17,19)
• InChIKey: MRTOWKUFCRLFFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.959175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5177426
• LogD (pH = 7.4): 0.108713076
• Log P: 0.13613968
• 摩尔折射率: 70.539 cm^3
• 极化性: 26.243656 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.75
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 2