4-methyl-6-{3-[(methylsulfanyl)methyl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 419668
• 分子式: C12H20N4S
• 平均质量: 252.379
• 单一同位素质量: 252.14086766
• SMILES: n1c(N2CC(CSC)CCC2)cc(nc1N)C
• Canonical SMILES: CSCC1CCCN(C1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C12H20N4S/c1-9-6-11(15-12(13)14-9)16-5-3-4-10(7-16)8-17-2/h6,10H,3-5,7-8H2,1-2H3,(H2,13,14,15)
• InChIKey: JGMKDTWPPRZYGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{3-[(methylsulfanyl)methyl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{3-[(methylsulfanyl)methyl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-methyl-6-{3-[(methylthio)methyl]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34987378
• LogD (pH = 7.4): 1.4857348
• Log P: 2.1920629
• 摩尔折射率: 75.8254 cm^3
• 极化性: 27.798466 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: 2.06
• LOG S: -3.15
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3