6-[(diethylamino)methyl]-N-{[4-(hydroxymethyl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 659720
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1ccc(cc1)CO
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1ccc(cc1)CO)CC
• InChI: InChI=1S/C20H25N5O2/c1-3-24(4-2)12-17-10-21-19-18(11-23-25(19)13-17)20(27)22-9-15-5-7-16(14-26)8-6-15/h5-8,10-11,13,26H,3-4,9,12,14H2,1-2H3,(H,22,27)
• InChIKey: KKHZVPVSBMHATG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-{[4-(hydroxymethyl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-{[4-(hydroxymethyl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-[4-(hydroxymethyl)benzyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.758103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4853091
• LogD (pH = 7.4): 0.2750963
• Log P: 1.339425
• 摩尔折射率: 117.2171 cm^3
• 极化性: 39.848866 Å^3
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.43
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 8