1-[(2-aminopyrimidin-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 847212
• Molecular Formular: C20H22N6OS
• Molecular Mass: 394.49328
• Monoisotopic Mass: 394.15758035
• SMILES: C(=O)(C1CN(Cc2cnc(nc2)N)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnc(nc1)N)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C20H22N6OS/c21-20-22-8-14(9-23-20)10-26-7-1-2-16(11-26)19(27)25-17-5-3-15(4-6-17)18-12-28-13-24-18/h3-6,8-9,12-13,16H,1-2,7,10-11H2,(H,25,27)(H2,21,22,23)
• InChIKey: MJYCEWQMCUWVGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminopyrimidin-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2-aminopyrimidin-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(2-amino-5-pyrimidinyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 42.87223 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.646801
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.22594051
• LogD (pH = 7.4): 1.5324678
• Log P: 2.1961808
• Molar Refractivity: 112.3892 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 1.96
• LOG S: -3.98