1-methyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 375306
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCCNc1ccncc1C
• InChI: InChI=1S/C15H18N6O/c1-11-9-16-4-3-13(11)17-5-6-18-14(22)12-10-19-21-8-7-20(2)15(12)21/h3-4,7-10H,5-6H2,1-2H3,(H,16,17)(H,18,22)
• InChIKey: ZPLGXSXFXRDBAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: 1-methyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: 1-methyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.24051
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25467739
• LogD (pH = 7.4): -0.20229995
• Log P: 0.729906
• 摩尔折射率: 95.7935 cm^3
• 极化性: 30.888384 Å^3
• 极化表面积: 76.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.68
• 极化表面积: 76.25 Å^2
• 可自由旋转的化学键: 5