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

• ChemBase编号: 754794
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(nc(nc(c1)N)C)N1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)c1cc(N)nc(n1)C
• InChI: InChI=1S/C18H22N4OS/c1-12-20-16(19)10-17(21-12)22-9-5-6-13(11-22)18(23)14-7-3-4-8-15(14)24-2/h3-4,7-8,10,13H,5-6,9,11H2,1-2H3,(H2,19,20,21)
• InChIKey: QQSQPKXYTHQMCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.961356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4013813
• LogD (pH = 7.4): 2.6962776
• Log P: 3.7221467
• 摩尔折射率: 101.9066 cm^3
• 极化性: 37.42779 Å^3
• 极化表面积: 72.11 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.17
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4