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

• ChemBase编号: 486084
• 分子式: C10H17N5O2S2
• 平均质量: 303.40428
• 单一同位素质量: 303.08236681
• SMILES: c12c(c(nn2C)C)sc(n1)NCCN(S(=O)(=O)C)C
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCCN(S(=O)(=O)C)C)C
• InChI: InChI=1S/C10H17N5O2S2/c1-7-8-9(15(3)13-7)12-10(18-8)11-5-6-14(2)19(4,16)17/h5-6H2,1-4H3,(H,11,12)
• InChIKey: HSVDRQWMBVQMGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.540862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4192123
• LogD (pH = 7.4): -0.4186861
• Log P: -0.41867936
• 摩尔折射率: 86.3841 cm^3
• 极化性: 29.213755 Å^3
• 极化表面积: 80.12 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: 1.09
• LOG S: -2.34
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4