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

• ChemBase ID: 827371
• Molecular Formular: C16H20N4OS
• Molecular Mass: 316.4212
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-6-[3-(thiophene-2-carbonyl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4,5-dimethyl-6-[3-(thiophene-2-carbonyl)piperidin-1-yl]pyrimidin-2-amine
• Synonyms: [1-(2-amino-5,6-dimethylpyrimidin-4-yl)piperidin-3-yl](2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.122776
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3100269
• LogD (pH = 7.4): 2.4701457
• Log P: 3.143027
• Molar Refractivity: 90.6784 cm^3
• Polarizability: 32.995007 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -4.16
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 3