2-amino-6-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pyrimidine-4-carboxamide

• ChemBase ID: 421725
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: n1c(nc(cc1C(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1)C)N
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)c1cc(C)nc(n1)N)C
• InChI: InChI=1S/C22H31N5O/c1-15(2)11-17-6-8-18(9-7-17)13-27-10-4-5-19(14-27)25-21(28)20-12-16(3)24-22(23)26-20/h6-9,12,15,19H,4-5,10-11,13-14H2,1-3H3,(H,25,28)(H2,23,24,26)
• InChIKey: WOOHAQRIQOVEPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pyrimidine-4-carboxamide
• IUPAC Traditional name: 2-amino-6-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pyrimidine-4-carboxamide
• Synonyms: 2-amino-N-[1-(4-isobutylbenzyl)-3-piperidinyl]-6-methyl-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.257662
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0603718
• LogD (pH = 7.4): 2.8032815
• Log P: 3.3893924
• Molar Refractivity: 114.198 cm^3
• Polarizability: 43.009834 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.84
• LOG S: -4.48
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5