5-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)pyrimidin-2-amine

• ChemBase ID: 457474
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C(=O)(C1CN(Cc2cnc(nc2)N)CCC1)c1cc(OC(C)C)ccc1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1cnc(nc1)N)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)26-18-7-3-5-16(9-18)19(25)17-6-4-8-24(13-17)12-15-10-22-20(21)23-11-15/h3,5,7,9-11,14,17H,4,6,8,12-13H2,1-2H3,(H2,21,22,23)
• InChIKey: WVFICROTKIKORC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• Synonyms: {1-[(2-amino-5-pyrimidinyl)methyl]-3-piperidinyl}(3-isopropoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.147242
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.683004
• LogD (pH = 7.4): 2.204607
• Log P: 2.4399612
• Molar Refractivity: 103.587 cm^3
• Polarizability: 39.209637 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.73
• LOG S: -3.17
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 5