4,5-dimethyl-6-[3-(thiophene-2-carbonyl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 827371
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(nc(nc(c1C)C)N)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: Nc1nc(N2CCCC(C2)C(=O)c2cccs2)c(c(n1)C)C
• InChI: InChI=1S/C16H20N4OS/c1-10-11(2)18-16(17)19-15(10)20-7-3-5-12(9-20)14(21)13-6-4-8-22-13/h4,6,8,12H,3,5,7,9H2,1-2H3,(H2,17,18,19)
• InChIKey: WIEXXDSCQIZIHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-[3-(thiophene-2-carbonyl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4,5-dimethyl-6-[3-(thiophene-2-carbonyl)piperidin-1-yl]pyrimidin-2-amine
• 别名: [1-(2-amino-5,6-dimethylpyrimidin-4-yl)piperidin-3-yl](2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.122776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3100269
• LogD (pH = 7.4): 2.4701457
• Log P: 3.143027
• 摩尔折射率: 90.6784 cm^3
• 极化性: 32.995007 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: 2.57
• LOG S: -4.16
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3