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

• ChemBase编号: 660932
• 分子式: C14H20ClN5O2S
• 平均质量: 357.8589
• 单一同位素质量: 357.10262359
• SMILES: n1n(c(c(c1C)Cl)C)CCCNc1c(S(=O)(=O)C)cnc(n1)C
• Canonical SMILES: Cc1ncc(c(n1)NCCCn1nc(c(c1C)Cl)C)S(=O)(=O)C
• InChI: InChI=1S/C14H20ClN5O2S/c1-9-13(15)10(2)20(19-9)7-5-6-16-14-12(23(4,21)22)8-17-11(3)18-14/h8H,5-7H2,1-4H3,(H,16,17,18)
• InChIKey: IZAPKMLRNNYTJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.905393
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7254352
• LogD (pH = 7.4): 0.7262796
• Log P: 0.72629035
• 摩尔折射率: 104.2614 cm^3
• 极化性: 34.80079 Å^3
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.36
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 6