1-[2-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)ethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 519338
• 分子式: C14H18N6OS
• 平均质量: 318.39732
• 单一同位素质量: 318.12628023
• SMILES: c12c(c(nn2C)C)sc(n1)NCCn1c(=O)nc(cc1C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNc1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C14H18N6OS/c1-8-7-9(2)20(14(21)16-8)6-5-15-13-17-12-11(22-13)10(3)18-19(12)4/h7H,5-6H2,1-4H3,(H,15,17)
• InChIKey: NQXLCKPQQLJWIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)ethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-[2-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)ethyl]-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]ethyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.557237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7041023
• LogD (pH = 7.4): 0.7046287
• Log P: 0.70463544
• 摩尔折射率: 98.7949 cm^3
• 极化性: 32.166862 Å^3
• 极化表面积: 75.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.24
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4