N4-[(4-methanesulfonylmorpholin-2-yl)methyl]-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine

• ChemBase编号: 766913
• 分子式: C14H25N5O3S
• 平均质量: 343.445
• 单一同位素质量: 343.16781069
• SMILES: S(=O)(=O)(N1CC(OCC1)CNc1nc(nc(c1C)C)N(C)C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCC1OCCN(C1)S(=O)(=O)C)N(C)C
• InChI: InChI=1S/C14H25N5O3S/c1-10-11(2)16-14(18(3)4)17-13(10)15-8-12-9-19(6-7-22-12)23(5,20)21/h12H,6-9H2,1-5H3,(H,15,16,17)
• InChIKey: HNGOLYJDGVWQJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(4-methanesulfonylmorpholin-2-yl)methyl]-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(4-methanesulfonylmorpholin-2-yl)methyl]-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine
• 别名: N~2~,N~2~,5,6-tetramethyl-N~4~-{[4-(methylsulfonyl)morpholin-2-yl]methyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.43661
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5707375
• LogD (pH = 7.4): -0.25545055
• Log P: 0.13043684
• 摩尔折射率: 91.8729 cm^3
• 极化性: 34.434208 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.32
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4