4-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)pyrimidin-2-amine

• ChemBase ID: 768955
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: n1c(oc(c1CN1CCC(c2nc(ncc2)N)CC1)C)c1sccc1
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C18H21N5OS/c1-12-15(21-17(24-12)16-3-2-10-25-16)11-23-8-5-13(6-9-23)14-4-7-20-18(19)22-14/h2-4,7,10,13H,5-6,8-9,11H2,1H3,(H2,19,20,22)
• InChIKey: YBYWXMUBQNRLRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)pyrimidin-2-amine
• Synonyms: 4-(1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.753668
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27991566
• LogD (pH = 7.4): 1.9197488
• Log P: 2.2669075
• Molar Refractivity: 109.6275 cm^3
• Polarizability: 37.74008 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.6
• LOG S: -2.15
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 4