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

• ChemBase编号: 551907
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCC1CN(CC1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCC1CCN(C1)C)CC
• InChI: InChI=1S/C18H28N6O/c1-4-23(5-2)12-15-9-19-17-16(10-21-24(17)13-15)18(25)20-8-14-6-7-22(3)11-14/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,20,25)
• InChIKey: GGOOLDUCEKYHGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.787246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.523246
• LogD (pH = 7.4): -2.1390922
• Log P: 0.4666966
• 摩尔折射率: 111.3579 cm^3
• 极化性: 37.80836 Å^3
• 极化表面积: 65.77 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: 1.35
• LOG S: -2.87
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 7