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

• ChemBase编号: 343538
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c12c(C(=O)NC3CN(C(=O)CC3)C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC1CCC(=O)N(C1)C)CC
• InChI: InChI=1S/C18H26N6O2/c1-4-23(5-2)10-13-8-19-17-15(9-20-24(17)11-13)18(26)21-14-6-7-16(25)22(3)12-14/h8-9,11,14H,4-7,10,12H2,1-3H3,(H,21,26)
• InChIKey: RCJJEECILORWJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.879707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.910124
• LogD (pH = 7.4): -1.1497183
• Log P: -0.08538945
• 摩尔折射率: 110.6444 cm^3
• 极化性: 37.517963 Å^3
• 极化表面积: 82.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.27
• 极化表面积: 82.84 Å^2
• 可自由旋转的化学键: 6