4-ethyl-6-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]pyrimidine

• ChemBase编号: 763141
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(C(=O)C2CN(c3cc(ncn3)CC)CCC2)c(ccs1)C
• Canonical SMILES: CCc1ncnc(c1)N1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C17H21N3OS/c1-3-14-9-15(19-11-18-14)20-7-4-5-13(10-20)16(21)17-12(2)6-8-22-17/h6,8-9,11,13H,3-5,7,10H2,1-2H3
• InChIKey: YKTTWBDPEANKNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-ethyl-6-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]pyrimidine
• 别名: [1-(6-ethylpyrimidin-4-yl)piperidin-3-yl](3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.3497925
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3827372
• LogD (pH = 7.4): 3.9765773
• Log P: 3.993703
• 摩尔折射率: 90.6589 cm^3
• 极化性: 33.67501 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.98
• LOG S: -4.04
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4