N3-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}piperidine-1,3-dicarboxamide

• ChemBase ID: 383265
• Molecular Formular: C18H30N6O2
• Molecular Mass: 362.4698
• Monoisotopic Mass: 362.24302423
• SMILES: N1(C(=O)N)CC(C(=O)NCCNc2nc(nc(c2)C)CCCC)CCC1
• Canonical SMILES: CCCCc1nc(NCCNC(=O)C2CCCN(C2)C(=O)N)cc(n1)C
• InChI: InChI=1S/C18H30N6O2/c1-3-4-7-15-22-13(2)11-16(23-15)20-8-9-21-17(25)14-6-5-10-24(12-14)18(19)26/h11,14H,3-10,12H2,1-2H3,(H2,19,26)(H,21,25)(H,20,22,23)
• InChIKey: ZMXPOYAPNSEKKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}piperidine-1,3-dicarboxamide
• Synonyms: N~3~-{2-[(2-butyl-6-methyl-4-pyrimidinyl)amino]ethyl}-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.203389
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.27396283
• LogD (pH = 7.4): 0.998383
• Log P: 1.1189543
• Molar Refractivity: 102.1882 cm^3
• Polarizability: 38.15962 Å^3
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.42
• LOG S: -2.2
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 8