4-(5-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidin-2-yl)morpholine

• ChemBase ID: 359142
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)c2cnc(nc2)N2CCOCC2)CC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C20H28N6O2/c1-15(2)26-8-5-21-18(26)16-3-6-24(7-4-16)19(27)17-13-22-20(23-14-17)25-9-11-28-12-10-25/h5,8,13-16H,3-4,6-7,9-12H2,1-2H3
• InChIKey: ODRVHJKRYDPWOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidin-2-yl)morpholine
• IUPAC Traditional name: 4-{5-[4-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]pyrimidin-2-yl}morpholine
• Synonyms: 4-(5-{[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}pyrimidin-2-yl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5184316
• LogD (pH = 7.4): 1.1583472
• Log P: 1.1874132
• Molar Refractivity: 108.299 cm^3
• Polarizability: 40.206707 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.31
• LOG S: -3.58
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4