N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 696097
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NCc1nc2n(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNC(=O)c1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H18N6O/c1-11-2-3-15-19-12(10-21(15)9-11)7-18-16(23)14-6-13-8-17-4-5-22(13)20-14/h2-3,6,9-10,17H,4-5,7-8H2,1H3,(H,18,23)
• InChIKey: VPEDJXXUHBTZGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.881306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1732998
• LogD (pH = 7.4): 0.028972501
• Log P: 0.27376756
• 摩尔折射率: 98.731 cm^3
• 极化性: 32.38644 Å^3
• 极化表面积: 76.25 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: 0.4
• LOG S: -1.8
• 极化表面积: 76.25 Å^2
• 可自由旋转的化学键: 3