N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 704604
• 分子式: C18H22FN5
• 平均质量: 327.3991832
• 单一同位素质量: 327.18592395
• SMILES: n12c(nc(cc1NCC(c1ccc(cc1)F)N(C)C)CC)ccn2
• Canonical SMILES: CCc1cc(NCC(c2ccc(cc2)F)N(C)C)n2c(n1)ccn2
• InChI: InChI=1S/C18H22FN5/c1-4-15-11-18(24-17(22-15)9-10-21-24)20-12-16(23(2)3)13-5-7-14(19)8-6-13/h5-11,16,20H,4,12H2,1-3H3
• InChIKey: FADOSDUNMLMQOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N~2~-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-1-(4-fluorophenyl)-N~1~,N~1~-dimethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07776001
• LogD (pH = 7.4): 1.8199564
• Log P: 2.9925344
• 摩尔折射率: 104.9574 cm^3
• 极化性: 35.261368 Å^3
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.53
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 6