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

• ChemBase编号: 354696
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(nn2c(c1)ncc(c2)CCO)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: OCCc1cnc2n(c1)nc(c2)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H18N6O2/c23-6-4-11-8-17-14-7-12(20-22(14)10-11)16(24)19-15-9-18-13-3-1-2-5-21(13)15/h7-10,23H,1-6H2,(H,19,24)
• InChIKey: VJJSASFKTUASCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.682525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.012525437
• LogD (pH = 7.4): 0.6136125
• Log P: 0.6411526
• 摩尔折射率: 99.5478 cm^3
• 极化性: 32.58867 Å^3
• 极化表面积: 97.34 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: 5
• 质子供体: 2
• Log P: -0.96
• LOG S: -2.07
• 极化表面积: 97.34 Å^2
• 可自由旋转的化学键: 4