3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 6149
• 分子式: C21H19N5
• 平均质量: 341.40906
• 单一同位素质量: 341.16404563
• SMILES: c1(c2n(nc1)c(cc(n2)c1ccccc1)NCc1cnccc1)C1CC1
• Canonical SMILES: c1ccc(cc1)c1cc(NCc2cccnc2)n2c(n1)c(cn2)C1CC1
• InChI: InChI=1S/C21H19N5/c1-2-6-17(7-3-1)19-11-20(23-13-15-5-4-10-22-12-15)26-21(25-19)18(14-24-26)16-8-9-16/h1-7,10-12,14,16,23H,8-9,13H2
• InChIKey: CCDIUVLNHCGSMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

登记号

• PubChem SID: 99445010; 160969574
• PubChem CID: 10042950

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4583812
• LogD (pH = 7.4): 3.5351205
• Log P: 3.5362015
• 摩尔折射率: 112.8292 cm^3
• 极化性: 39.760326 Å^3
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.99
• LOG S: -4.63
• 溶解度: 7.94e-03 g/l

详细说明

DrugBank - DB08539

Drug information: experimental