4-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}-6-(propan-2-yloxy)pyrimidin-2-amine

• ChemBase ID: 745772
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: c1(n(ccn1)C(C)C)C1CN(c2nc(nc(c2)OC(C)C)N)CCC1
• Canonical SMILES: CC(Oc1nc(N)nc(c1)N1CCCC(C1)c1nccn1C(C)C)C
• InChI: InChI=1S/C18H28N6O/c1-12(2)24-9-7-20-17(24)14-6-5-8-23(11-14)15-10-16(25-13(3)4)22-18(19)21-15/h7,9-10,12-14H,5-6,8,11H2,1-4H3,(H2,19,21,22)
• InChIKey: YCNITDNNXOTURW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}-6-(propan-2-yloxy)pyrimidin-2-amine
• IUPAC Traditional name: 4-isopropoxy-6-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]pyrimidin-2-amine
• Synonyms: 4-isopropoxy-6-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.345617
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0451049
• LogD (pH = 7.4): 3.0271556
• Log P: 3.2395296
• Molar Refractivity: 101.1567 cm^3
• Polarizability: 37.277554 Å^3
• Polar Surface Area: 82.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -4.15
• Polar Surface Area: 82.09 Å^2
• Rotatable Bonds: 5