2,5-dimethyl-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 585358
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n12c(nc(cc1NCC1CN(c3ccc(cc3)C)CC1)C)cc(n2)C
• Canonical SMILES: Cc1ccc(cc1)N1CCC(C1)CNc1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C20H25N5/c1-14-4-6-18(7-5-14)24-9-8-17(13-24)12-21-19-10-15(2)22-20-11-16(3)23-25(19)20/h4-7,10-11,17,21H,8-9,12-13H2,1-3H3
• InChIKey: GJDFSWNIZWGLKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-{[1-(4-methylphenyl)-3-pyrrolidinyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6413758
• LogD (pH = 7.4): 2.9606636
• Log P: 2.9667187
• 摩尔折射率: 113.5127 cm^3
• 极化性: 38.027676 Å^3

Provided by Chembridge

• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.94