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

• ChemBase编号: 862706
• 分子式: C13H15N5S2
• 平均质量: 305.4217
• 单一同位素质量: 305.07688751
• SMILES: n12c(nc(cc1NCc1nc(sc1)CSC)C)ccn2
• Canonical SMILES: CSCc1scc(n1)CNc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C13H15N5S2/c1-9-5-12(18-11(16-9)3-4-15-18)14-6-10-7-20-13(17-10)8-19-2/h3-5,7,14H,6,8H2,1-2H3
• InChIKey: KSSLDOXHMRFKGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5476896
• LogD (pH = 7.4): 1.5477878
• Log P: 1.5477891
• 摩尔折射率: 94.0319 cm^3
• 极化性: 31.261347 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.3
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 5