6-[(diethylamino)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 380625
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c12c(C(=O)NC(CO)(C)C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC(CO)(C)C)CC
• InChI: InChI=1S/C16H25N5O2/c1-5-20(6-2)9-12-7-17-14-13(8-18-21(14)10-12)15(23)19-16(3,4)11-22/h7-8,10,22H,5-6,9,11H2,1-4H3,(H,19,23)
• InChIKey: VFGLMBOWFYZNIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-(2-hydroxy-1,1-dimethylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.978523
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.435378
• LogD (pH = 7.4): -0.6749712
• Log P: 0.38935134
• 摩尔折射率: 101.1379 cm^3
• 极化性: 33.9617 Å^3
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.49
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 7