N-[(1-methanesulfonylpiperidin-3-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 840163
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S(=O)(=O)(N1CC(CNc2cc(N3CCOCC3)ncn2)CCC1)C
• Canonical SMILES: CS(=O)(=O)N1CCCC(C1)CNc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C15H25N5O3S/c1-24(21,22)20-4-2-3-13(11-20)10-16-14-9-15(18-12-17-14)19-5-7-23-8-6-19/h9,12-13H,2-8,10-11H2,1H3,(H,16,17,18)
• InChIKey: RSPSZGPLYDPMHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4-amine
• 别名: N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-6-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5515242
• LogD (pH = 7.4): -0.2971706
• Log P: -0.14813119
• 摩尔折射率: 95.0887 cm^3
• 极化性: 35.693985 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: 0.94
• LOG S: -2.59
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4