2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}propanamide

• ChemBase编号: 472698
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1c2n(nc1)cccn2)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCc1cnn2c1nccc2
• InChI: InChI=1S/C16H20N6O/c1-11(2)14-18-6-8-21(14)12(3)16(23)19-9-13-10-20-22-7-4-5-17-15(13)22/h4-8,10-12H,9H2,1-3H3,(H,19,23)
• InChIKey: XJZVNQKJBZBARI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.870304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36200067
• LogD (pH = 7.4): 1.1800941
• Log P: 1.3127196
• 摩尔折射率: 97.1772 cm^3
• 极化性: 32.82627 Å^3
• 极化表面积: 77.11 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: 1
• Log P: -0.05
• LOG S: -2.75
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5