2-(butylsulfanyl)-N4-[(1-methanesulfonylpiperidin-3-yl)methyl]pyrimidine-4,6-diamine

• ChemBase编号: 469385
• 分子式: C15H27N5O2S2
• 平均质量: 373.53718
• 单一同位素质量: 373.16061713
• SMILES: S(=O)(=O)(N1CC(CNc2nc(nc(c2)N)SCCCC)CCC1)C
• Canonical SMILES: CCCCSc1nc(NCC2CCCN(C2)S(=O)(=O)C)cc(n1)N
• InChI: InChI=1S/C15H27N5O2S2/c1-3-4-8-23-15-18-13(16)9-14(19-15)17-10-12-6-5-7-20(11-12)24(2,21)22/h9,12H,3-8,10-11H2,1-2H3,(H3,16,17,18,19)
• InChIKey: APFAINWCYJJZNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-N4-[(1-methanesulfonylpiperidin-3-yl)methyl]pyrimidine-4,6-diamine
• IUPAC传统名: 2-(butylsulfanyl)-N4-[(1-methanesulfonylpiperidin-3-yl)methyl]pyrimidine-4,6-diamine
• 别名: 2-(butylthio)-N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}pyrimidine-4,6-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.10753093
• LogD (pH = 7.4): 1.2074114
• Log P: 1.6605237
• 摩尔折射率: 102.9137 cm^3
• 极化性: 38.76469 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.22
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 7