N-[(1-ethylpyrrolidin-3-yl)methyl]-5-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 671371
• 分子式: C20H24FN5
• 平均质量: 353.4364632
• 单一同位素质量: 353.20157401
• SMILES: n12c(cc(nc1ccn2)c1ccc(cc1)F)N(CC1CN(CC1)CC)C
• Canonical SMILES: CCN1CCC(C1)CN(c1cc(nc2n1ncc2)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H24FN5/c1-3-25-11-9-15(14-25)13-24(2)20-12-18(16-4-6-17(21)7-5-16)23-19-8-10-22-26(19)20/h4-8,10,12,15H,3,9,11,13-14H2,1-2H3
• InChIKey: RGIIYEDNYZQTHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-3-yl)methyl]-5-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(1-ethylpyrrolidin-3-yl)methyl]-5-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(1-ethyl-3-pyrrolidinyl)methyl]-5-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11229388
• LogD (pH = 7.4): 1.4782856
• Log P: 3.467288
• 摩尔折射率: 112.754 cm^3
• 极化性: 39.652145 Å^3
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.73
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 5