5-methyl-4-{4-[(methylsulfanyl)methyl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 512539
• 分子式: C12H20N4S
• 平均质量: 252.379
• 单一同位素质量: 252.14086766
• SMILES: n1c(N2CCC(CC2)CSC)c(cnc1N)C
• Canonical SMILES: CSCC1CCN(CC1)c1nc(N)ncc1C
• InChI: InChI=1S/C12H20N4S/c1-9-7-14-12(13)15-11(9)16-5-3-10(4-6-16)8-17-2/h7,10H,3-6,8H2,1-2H3,(H2,13,14,15)
• InChIKey: HAAIUPKIKVDUMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{4-[(methylsulfanyl)methyl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-{4-[(methylsulfanyl)methyl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 5-methyl-4-{4-[(methylthio)methyl]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.624771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2923546
• LogD (pH = 7.4): 2.3645813
• Log P: 2.5325572
• 摩尔折射率: 76.3739 cm^3
• 极化性: 27.799566 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.15
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3