6-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 856149
• 分子式: C16H20N4S
• 平均质量: 300.4218
• 单一同位素质量: 300.14086766
• SMILES: c1(N2CCC(Sc3c(C)cccc3)CC2)cc(ncn1)N
• Canonical SMILES: Nc1ncnc(c1)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C16H20N4S/c1-12-4-2-3-5-14(12)21-13-6-8-20(9-7-13)16-10-15(17)18-11-19-16/h2-5,10-11,13H,6-9H2,1H3,(H2,17,18,19)
• InChIKey: QJPFFNCWMYAUGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 6-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 6-{4-[(2-methylphenyl)thio]-1-piperidinyl}-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7222955
• LogD (pH = 7.4): 3.0441804
• Log P: 3.2617335
• 摩尔折射率: 91.8978 cm^3
• 极化性: 33.693546 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: 3.4
• LOG S: -4.29
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3