6-[(diethylamino)methyl]-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 522795
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1ncccc1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1ccccn1)CC
• InChI: InChI=1S/C18H22N6O/c1-3-23(4-2)12-14-9-20-17-16(11-22-24(17)13-14)18(25)21-10-15-7-5-6-8-19-15/h5-9,11,13H,3-4,10,12H2,1-2H3,(H,21,25)
• InChIKey: YCCXYHVHJYIMFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.631861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8721293
• LogD (pH = 7.4): -0.093986094
• Log P: 0.97057426
• 摩尔折射率: 107.7221 cm^3
• 极化性: 36.496197 Å^3
• 极化表面积: 75.42 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: 1
• Log P: 1.52
• LOG S: -1.67
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 7