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

• ChemBase编号: 756802
• 分子式: C19H20N6S
• 平均质量: 364.4673
• 单一同位素质量: 364.14701567
• SMILES: n12c(nc(cc1NCc1nc(sc1)N(C)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1csc(n1)N(C)C)c1ccccc1
• InChI: InChI=1S/C19H20N6S/c1-13-9-18-22-16(14-7-5-4-6-8-14)10-17(25(18)23-13)20-11-15-12-26-19(21-15)24(2)3/h4-10,12,20H,11H2,1-3H3
• InChIKey: VZWYVUDJSJHEQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6357813
• LogD (pH = 7.4): 3.63651
• Log P: 3.6365192
• 摩尔折射率: 115.7771 cm^3
• 极化性: 40.254597 Å^3
• 极化表面积: 58.35 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: 2.8
• LOG S: -4.25
• 极化表面积: 58.35 Å^2
• 可自由旋转的化学键: 5