N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine

• ChemBase编号: 331694
• 分子式: C13H18ClN5O2S
• 平均质量: 343.83232
• 单一同位素质量: 343.08697352
• SMILES: n1(nc(c(c1C)Cl)C)CCNc1c(S(=O)(=O)C)cnc(n1)C
• Canonical SMILES: Cc1ncc(c(n1)NCCn1nc(c(c1C)Cl)C)S(=O)(=O)C
• InChI: InChI=1S/C13H18ClN5O2S/c1-8-12(14)9(2)19(18-8)6-5-15-13-11(22(4,20)21)7-16-10(3)17-13/h7H,5-6H2,1-4H3,(H,15,16,17)
• InChIKey: LXQBRRHLIJEMTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-methyl-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.112536
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6524036
• LogD (pH = 7.4): 0.6532244
• Log P: 0.6532349
• 摩尔折射率: 99.396 cm^3
• 极化性: 32.974773 Å^3
• 极化表面积: 89.77 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: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.83
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5