N-[(5-methylpyrazin-2-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 830604
• 分子式: C14H13N5O
• 平均质量: 267.28592
• 单一同位素质量: 267.11201006
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C14H13N5O/c1-10-6-17-12(7-16-10)8-18-14(20)11-2-3-13-15-4-5-19(13)9-11/h2-7,9H,8H2,1H3,(H,18,20)
• InChIKey: NVMZECAXZWNIKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.073516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2955488
• LogD (pH = 7.4): -0.6889849
• Log P: -0.6641639
• 摩尔折射率: 74.2796 cm^3
• 极化性: 27.541147 Å^3
• 极化表面积: 72.18 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: 1
• Log P: 0.09
• LOG S: -2.54
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3