4-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-6-(propan-2-yloxy)pyrimidin-2-amine

• ChemBase ID: 687769
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: n1c(N2CC(C(=O)c3n(ccn3)C)CCC2)cc(nc1N)OC(C)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N1CCCC(C1)C(=O)c1nccn1C)C
• InChI: InChI=1S/C17H24N6O2/c1-11(2)25-14-9-13(20-17(18)21-14)23-7-4-5-12(10-23)15(24)16-19-6-8-22(16)3/h6,8-9,11-12H,4-5,7,10H2,1-3H3,(H2,18,20,21)
• InChIKey: VDISZXPOOOZJSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-6-(propan-2-yloxy)pyrimidin-2-amine
• IUPAC Traditional name: 4-isopropoxy-6-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]pyrimidin-2-amine
• Synonyms: [1-(2-amino-6-isopropoxypyrimidin-4-yl)piperidin-3-yl](1-methyl-1H-imidazol-2-yl)methanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 2.93
• LOG S: -4.22

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.489061
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.8840961
• LogD (pH = 7.4): 2.1383991
• Log P: 2.2782743
• Molar Refractivity: 97.4286 cm^3
• Polarizability: 35.608227 Å^3
• Polar Surface Area: 99.16 Å^2