7-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 327282
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n12c(cc(=O)[nH]2)ncc(c1C)C(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1cnc2n(c1C)[nH]c(=O)c2)C
• InChI: InChI=1S/C16H20N6O2/c1-10(2)8-21-9-17-5-12(21)6-19-16(24)13-7-18-14-4-15(23)20-22(14)11(13)3/h4-5,7,9-10H,6,8H2,1-3H3,(H,19,24)(H,20,23)
• InChIKey: GYXUBUZXXSFMSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 7-methyl-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-7-methyl-2-oxo-1,2-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 8.367099
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8664508
• LogD (pH = 7.4): -0.4672044
• Log P: -0.48545903
• 摩尔折射率: 100.6749 cm^3
• 极化性: 33.38578 Å^3
• 极化表面积: 91.62 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: 4
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.81
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 5