5-methyl-N4-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrimidine-2,4-diamine

• ChemBase ID: 650711
• Molecular Formular: C15H19N5OS
• Molecular Mass: 317.40926
• Monoisotopic Mass: 317.13103125
• SMILES: n1c(c(cnc1N)C)NC1CN(C(=O)c2sccc2)CCC1
• Canonical SMILES: Nc1ncc(c(n1)NC1CCCN(C1)C(=O)c1cccs1)C
• InChI: InChI=1S/C15H19N5OS/c1-10-8-17-15(16)19-13(10)18-11-4-2-6-20(9-11)14(21)12-5-3-7-22-12/h3,5,7-8,11H,2,4,6,9H2,1H3,(H3,16,17,18,19)
• InChIKey: LJZBAZTUYWBDAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N4-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-methyl-N4-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrimidine-2,4-diamine
• Synonyms: 5-methyl-N~4~-[1-(2-thienylcarbonyl)piperidin-3-yl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.642275
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6882635
• LogD (pH = 7.4): 1.7645404
• Log P: 1.9584118
• Molar Refractivity: 89.9791 cm^3
• Polarizability: 32.197628 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.96
• LOG S: -2.42
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3