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

• ChemBase编号: 698512
• 分子式: C21H21FN6
• 平均质量: 376.4300432
• 单一同位素质量: 376.18117292
• SMILES: n12c(nc(cc1NCC(c1ncccc1)N(C)C)c1ccc(cc1)F)ccn2
• Canonical SMILES: CN(C(c1ccccn1)CNc1cc(nc2n1ncc2)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H21FN6/c1-27(2)19(17-5-3-4-11-23-17)14-24-21-13-18(15-6-8-16(22)9-7-15)26-20-10-12-25-28(20)21/h3-13,19,24H,14H2,1-2H3
• InChIKey: LWIAIHARMDKPLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3549304
• LogD (pH = 7.4): 2.9288247
• Log P: 3.2096927
• 摩尔折射率: 117.8992 cm^3
• 极化性: 41.707546 Å^3
• 极化表面积: 58.35 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -1.93
• 极化表面积: 58.35 Å^2
• 可自由旋转的化学键: 6