7-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 655749
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCc1n2c(nc1)c(ccc2)C
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C17H16N6O/c1-11-4-3-7-22-13(8-19-16(11)22)9-20-17(24)14-10-18-15-5-6-21-23(15)12(14)2/h3-8,10H,9H2,1-2H3,(H,20,24)
• InChIKey: OAPOSWXZBJJHEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 7-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 7-methyl-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.717971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.108336486
• LogD (pH = 7.4): 0.8269764
• Log P: 0.8710495
• 摩尔折射率: 102.3081 cm^3
• 极化性: 33.157295 Å^3
• 极化表面积: 76.59 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: 2.02
• LOG S: -3.26
• 极化表面积: 76.59 Å^2
• 可自由旋转的化学键: 3