5-methanesulfonyl-2-methyl-N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}pyrimidin-4-amine

• ChemBase编号: 472816
• 分子式: C14H20N4O2S2
• 平均质量: 340.4642
• 单一同位素质量: 340.1027679
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCCc1nc(sc1)C(C)C)C
• Canonical SMILES: Cc1ncc(c(n1)NCCc1csc(n1)C(C)C)S(=O)(=O)C
• InChI: InChI=1S/C14H20N4O2S2/c1-9(2)14-18-11(8-21-14)5-6-15-13-12(22(4,19)20)7-16-10(3)17-13/h7-9H,5-6H2,1-4H3,(H,15,16,17)
• InChIKey: XVKDCPLPOQZTRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}pyrimidin-4-amine
• IUPAC传统名: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• 别名: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-2-methyl-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.702435
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6458921
• LogD (pH = 7.4): 1.6478565
• Log P: 1.6478816
• 摩尔折射率: 89.4979 cm^3
• 极化性: 33.908585 Å^3
• 极化表面积: 84.84 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: 2.36
• LOG S: -4.37
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 6