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

• ChemBase编号: 668646
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1oc(cc1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1ccc(o1)C)CC
• InChI: InChI=1S/C18H23N5O2/c1-4-22(5-2)11-14-8-19-17-16(10-21-23(17)12-14)18(24)20-9-15-7-6-13(3)25-15/h6-8,10,12H,4-5,9,11H2,1-3H3,(H,20,24)
• InChIKey: SKNPVLJIPCUEEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.5845585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4581511
• LogD (pH = 7.4): 0.30225354
• Log P: 1.3665828
• 摩尔折射率: 107.9418 cm^3
• 极化性: 36.037518 Å^3
• 极化表面积: 75.67 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: 2.63
• LOG S: -3.94
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 7