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

• ChemBase编号: 330503
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c12c(C(=O)NC3CCCCC3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC1CCCCC1)CC
• InChI: InChI=1S/C18H27N5O/c1-3-22(4-2)12-14-10-19-17-16(11-20-23(17)13-14)18(24)21-15-8-6-5-7-9-15/h10-11,13,15H,3-9,12H2,1-2H3,(H,21,24)
• InChIKey: SLQCDKIXKIRCNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-cyclohexyl-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): -0.64316237
• LogD (pH = 7.4): 1.1172434
• Log P: 2.1815722
• 摩尔折射率: 106.8028 cm^3
• 极化性: 36.280407 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: 2.98
• LOG S: -4.15
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6