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

• ChemBase编号: 634297
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCC1N(C(=O)CC1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCC1CCC(=O)N1C)CC
• InChI: InChI=1S/C18H26N6O2/c1-4-23(5-2)11-13-8-19-17-15(10-21-24(17)12-13)18(26)20-9-14-6-7-16(25)22(14)3/h8,10,12,14H,4-7,9,11H2,1-3H3,(H,20,26)
• InChIKey: DMUGYGYLNNPRMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.770007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9101303
• LogD (pH = 7.4): -1.1497258
• Log P: -0.08538945
• 摩尔折射率: 110.6444 cm^3
• 极化性: 37.517967 Å^3
• 极化表面积: 82.84 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: 0.2
• LOG S: -3.29
• 极化表面积: 82.84 Å^2
• 可自由旋转的化学键: 7