N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 528455
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCCSCc1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNC(=O)c1nn2c(c1)nccc2)C
• InChI: InChI=1S/C17H21N5O2S/c1-21(2)11-13-4-5-14(24-13)12-25-9-7-19-17(23)15-10-16-18-6-3-8-22(16)20-15/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,19,23)
• InChIKey: FMLSLLSWBQWNNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.912072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2407674
• LogD (pH = 7.4): 0.5295233
• Log P: 1.2919407
• 摩尔折射率: 110.1295 cm^3
• 极化性: 37.344395 Å^3
• 极化表面积: 75.67 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: 0.51
• LOG S: -2.26
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 8