N-cyclobutyl-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 543646
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c12c(C(=O)NC3CCC3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC1CCC1)CC
• InChI: InChI=1S/C16H23N5O/c1-3-20(4-2)10-12-8-17-15-14(9-18-21(15)11-12)16(22)19-13-6-5-7-13/h8-9,11,13H,3-7,10H2,1-2H3,(H,19,22)
• InChIKey: WGYJOSIVSDSUML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-cyclobutyl-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-cyclobutyl-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.897688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5322998
• LogD (pH = 7.4): 0.22810607
• Log P: 1.2924348
• 摩尔折射率: 97.6008 cm^3
• 极化性: 32.60114 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.98
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6