6-[(diethylamino)methyl]-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 518322
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1cnn2c1nccc2)CC
• InChI: InChI=1S/C19H22N8O/c1-3-25(4-2)12-14-8-21-18-16(11-24-27(18)13-14)19(28)22-9-15-10-23-26-7-5-6-20-17(15)26/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,22,28)
• InChIKey: FRYCQCFWNLFVEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.56971
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.038251
• LogD (pH = 7.4): -0.27782792
• Log P: 0.7865016
• 摩尔折射率: 128.1168 cm^3
• 极化性: 39.471027 Å^3
• 极化表面积: 92.72 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: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.9
• 极化表面积: 92.72 Å^2
• 可自由旋转的化学键: 7