N-[(4-methanesulfonylmorpholin-2-yl)methyl]-6-methyl-2-propylpyrimidin-4-amine

• ChemBase编号: 771183
• 分子式: C14H24N4O3S
• 平均质量: 328.43036
• 单一同位素质量: 328.15691165
• SMILES: S(=O)(=O)(N1CC(OCC1)CNc1nc(nc(c1)C)CCC)C
• Canonical SMILES: CCCc1nc(NCC2OCCN(C2)S(=O)(=O)C)cc(n1)C
• InChI: InChI=1S/C14H24N4O3S/c1-4-5-13-16-11(2)8-14(17-13)15-9-12-10-18(6-7-21-12)22(3,19)20/h8,12H,4-7,9-10H2,1-3H3,(H,15,16,17)
• InChIKey: BSVUEHDVDMQMLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-6-methyl-2-propylpyrimidin-4-amine
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-6-methyl-2-propylpyrimidin-4-amine
• 别名: 6-methyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-2-propylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.300486
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.66789097
• LogD (pH = 7.4): 0.59998995
• Log P: 0.718466
• 摩尔折射率: 86.3094 cm^3
• 极化性: 33.274754 Å^3
• 极化表面积: 84.42 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: 2.1
• LOG S: -3.39
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5