2-methyl-6-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase编号: 646935
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(nc(nc(c1)N)C)N1CC(C(=O)c2c(ccs2)C)CCC1
• Canonical SMILES: Nc1nc(C)nc(c1)N1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C16H20N4OS/c1-10-5-7-22-16(10)15(21)12-4-3-6-20(9-12)14-8-13(17)18-11(2)19-14/h5,7-8,12H,3-4,6,9H2,1-2H3,(H2,17,18,19)
• InChIKey: IDLGYMITLOMMTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-6-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]pyrimidin-4-amine
• 别名: [1-(6-amino-2-methylpyrimidin-4-yl)piperidin-3-yl](3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.349781
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1881169
• LogD (pH = 7.4): 2.451201
• Log P: 3.4754653
• 摩尔折射率: 91.0788 cm^3
• 极化性: 32.98547 Å^3
• 极化表面积: 72.11 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.43
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3