2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase ID: 659937
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(nc(ccn1)N)N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)c1nccc(n1)N
• InChI: InChI=1S/C19H24N4O2/c1-12-9-15(10-13(2)18(12)25-3)17(24)14-5-4-8-23(11-14)19-21-7-6-16(20)22-19/h6-7,9-10,14H,4-5,8,11H2,1-3H3,(H2,20,21,22)
• InChIKey: XOKSIXJIKVQPLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]pyrimidin-4-amine
• Synonyms: [1-(4-aminopyrimidin-2-yl)piperidin-3-yl](4-methoxy-3,5-dimethylphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.485659
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1982229
• LogD (pH = 7.4): 3.2734356
• Log P: 3.4545255
• Molar Refractivity: 100.7014 cm^3
• Polarizability: 36.830914 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.08
• LOG S: -5.17
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 4