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

• ChemBase编号: 373524
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(C(=O)Nc3cc(CO)ccc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1cccc(c1)CO)CC
• InChI: InChI=1S/C19H23N5O2/c1-3-23(4-2)11-15-9-20-18-17(10-21-24(18)12-15)19(26)22-16-7-5-6-14(8-16)13-25/h5-10,12,25H,3-4,11,13H2,1-2H3,(H,22,26)
• InChIKey: PHNBDUXDMPYLEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.605331
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1920505
• LogD (pH = 7.4): 0.5683566
• Log P: 1.6325203
• 摩尔折射率: 114.1629 cm^3
• 极化性: 38.194557 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: -0.41
• LOG S: -2.74
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 7