N,5-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 455941
• 分子式: C12H14N6S
• 平均质量: 274.34476
• 单一同位素质量: 274.10006548
• SMILES: n12c(cc(nc1ccn2)C)N(Cc1c(nns1)C)C
• Canonical SMILES: Cc1nc2ccnn2c(c1)N(Cc1snnc1C)C
• InChI: InChI=1S/C12H14N6S/c1-8-6-12(18-11(14-8)4-5-13-18)17(3)7-10-9(2)15-16-19-10/h4-6H,7H2,1-3H3
• InChIKey: ITDLNOJHXDORCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N,5-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N,5-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5586488
• LogD (pH = 7.4): 1.5586973
• Log P: 1.5586979
• 摩尔折射率: 85.3332 cm^3
• 极化性: 27.29666 Å^3
• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.17
• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 3