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

• ChemBase编号: 712445
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1occc1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1ccco1)CC
• InChI: InChI=1S/C17H21N5O2/c1-3-21(4-2)11-13-8-18-16-15(10-20-22(16)12-13)17(23)19-9-14-6-5-7-24-14/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,19,23)
• InChIKey: SVWYYCKIROLVBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.555078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6577123
• LogD (pH = 7.4): 0.10269214
• Log P: 1.1670214
• 摩尔折射率: 102.7921 cm^3
• 极化性: 34.27532 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: 2.17
• LOG S: -3.44
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 7