5-ethyl-4-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 861579
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(nc(ncc1CC)N)N1CC(C(=O)c2c(ccs2)C)CCC1
• Canonical SMILES: CCc1cnc(nc1N1CCCC(C1)C(=O)c1sccc1C)N
• InChI: InChI=1S/C17H22N4OS/c1-3-12-9-19-17(18)20-16(12)21-7-4-5-13(10-21)14(22)15-11(2)6-8-23-15/h6,8-9,13H,3-5,7,10H2,1-2H3,(H2,18,19,20)
• InChIKey: ZYDZXYJMXPITBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-4-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]pyrimidin-2-amine
• 别名: [1-(2-amino-5-ethylpyrimidin-4-yl)piperidin-3-yl](3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.346617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6728127
• LogD (pH = 7.4): 3.7466843
• Log P: 3.969647
• 摩尔折射率: 95.7291 cm^3
• 极化性: 34.824886 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: 3.1
• LOG S: -4.26
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4