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

• ChemBase编号: 374964
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCCC1N(CCC1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCCC1CCCN1C)CC
• InChI: InChI=1S/C19H30N6O/c1-4-24(5-2)13-15-11-21-18-17(12-22-25(18)14-15)19(26)20-9-8-16-7-6-10-23(16)3/h11-12,14,16H,4-10,13H2,1-3H3,(H,20,26)
• InChIKey: PVYXTYTZQVPAOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.790967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.1961913
• LogD (pH = 7.4): -1.9603238
• Log P: 0.92647046
• 摩尔折射率: 115.8843 cm^3
• 极化性: 39.648663 Å^3
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.28
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 8