2,5,6-trimethyl-N-{[4-(piperidine-1-carbonyl)phenyl]methyl}pyrimidin-4-amine

• ChemBase ID: 698127
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(nc(nc(c1C)C)C)NCc1ccc(C(=O)N2CCCCC2)cc1
• Canonical SMILES: Cc1nc(NCc2ccc(cc2)C(=O)N2CCCCC2)c(c(n1)C)C
• InChI: InChI=1S/C20H26N4O/c1-14-15(2)22-16(3)23-19(14)21-13-17-7-9-18(10-8-17)20(25)24-11-5-4-6-12-24/h7-10H,4-6,11-13H2,1-3H3,(H,21,22,23)
• InChIKey: FMWFQSRCSJEPQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,6-trimethyl-N-{[4-(piperidine-1-carbonyl)phenyl]methyl}pyrimidin-4-amine
• IUPAC Traditional name: 2,5,6-trimethyl-N-{[4-(piperidine-1-carbonyl)phenyl]methyl}pyrimidin-4-amine
• Synonyms: 2,5,6-trimethyl-N-[4-(piperidin-1-ylcarbonyl)benzyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.531744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8686221
• LogD (pH = 7.4): 3.0988424
• Log P: 3.2082453
• Molar Refractivity: 103.1131 cm^3
• Polarizability: 37.708332 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.5
• LOG S: -3.99
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4