N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 408141
• 分子式: C28H27N5O2
• 平均质量: 465.54628
• 单一同位素质量: 465.21647513
• SMILES: c1(c2n(nc1)cccn2)C(=O)NCCOc1ccc(CN(Cc2c3c(ccc2)cccc3)C)cc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)OCCNC(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C28H27N5O2/c1-32(20-23-8-4-7-22-6-2-3-9-25(22)23)19-21-10-12-24(13-11-21)35-17-15-30-28(34)26-18-31-33-16-5-14-29-27(26)33/h2-14,16,18H,15,17,19-20H2,1H3,(H,30,34)
• InChIKey: RFXFXOPYZQPZBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[2-(4-{[methyl(1-naphthylmethyl)amino]methyl}phenoxy)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.763742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.79837674
• LogD (pH = 7.4): 2.364518
• Log P: 4.026685
• 摩尔折射率: 147.9064 cm^3
• 极化性: 53.351223 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.49
• LOG S: -5.58
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 9