N,1-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 591518
• 分子式: C14H17N7O
• 平均质量: 299.33108
• 单一同位素质量: 299.1494582
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1cnn2c1n(C)cc2)C
• InChI: InChI=1S/C14H17N7O/c1-15-14-16-6-10(7-17-14)9-20(3)13(22)11-8-18-21-5-4-19(2)12(11)21/h4-8H,9H2,1-3H3,(H,15,16,17)
• InChIKey: UGIWIFXLIJLYKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N,1-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N,1-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.555765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3342015
• LogD (pH = 7.4): 0.33584014
• Log P: 0.33586106
• 摩尔折射率: 94.9398 cm^3
• 极化性: 30.101566 Å^3
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.77
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 4