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

• ChemBase编号: 778525
• 分子式: C14H24N4S
• 平均质量: 280.43216
• 单一同位素质量: 280.17216779
• SMILES: n1c(cc(nc1N)C(C)C)N1CCC(CC1)CSC
• Canonical SMILES: CSCC1CCN(CC1)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C14H24N4S/c1-10(2)12-8-13(17-14(15)16-12)18-6-4-11(5-7-18)9-19-3/h8,10-11H,4-7,9H2,1-3H3,(H2,15,16,17)
• InChIKey: RWQRSBUJISLMKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.97261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6424054
• LogD (pH = 7.4): 2.9274049
• Log P: 3.3940282
• 摩尔折射率: 85.1256 cm^3
• 极化性: 31.479984 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.13
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4