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

• ChemBase编号: 711320
• 分子式: C13H23N5O3S
• 平均质量: 329.41842
• 单一同位素质量: 329.15216062
• SMILES: S(=O)(=O)(N1CC(OCC1)CNc1nc(c(cn1)C)N(C)C)C
• Canonical SMILES: CN(c1nc(NCC2OCCN(C2)S(=O)(=O)C)ncc1C)C
• InChI: InChI=1S/C13H23N5O3S/c1-10-7-14-13(16-12(10)17(2)3)15-8-11-9-18(5-6-21-11)22(4,19)20/h7,11H,5-6,8-9H2,1-4H3,(H,14,15,16)
• InChIKey: CDSLFWQKTMZZBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.363718
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.16711
• LogD (pH = 7.4): -0.1228854
• Log P: -9.333263E-4
• 摩尔折射率: 87.2814 cm^3
• 极化性: 32.680374 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: 1.45
• LOG S: -2.84
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4