5-methanesulfonyl-2-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrimidin-4-amine

• ChemBase编号: 719071
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCC1(N2CCOCC2)CCCCC1)C
• Canonical SMILES: Cc1ncc(c(n1)NCC1(CCCCC1)N1CCOCC1)S(=O)(=O)C
• InChI: InChI=1S/C17H28N4O3S/c1-14-18-12-15(25(2,22)23)16(20-14)19-13-17(6-4-3-5-7-17)21-8-10-24-11-9-21/h12H,3-11,13H2,1-2H3,(H,18,19,20)
• InChIKey: CXQCFCBYEZKTRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrimidin-4-amine
• 别名: 2-methyl-5-(methylsulfonyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.074878
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5957788
• LogD (pH = 7.4): 0.8009181
• Log P: 0.8042736
• 摩尔折射率: 99.855 cm^3
• 极化性: 38.47959 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: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.23
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5