4-{2-methyl-6-[1-(4-methyl-1H-imidazole-5-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine

• ChemBase ID: 615761
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(C(=O)N2CC(c3cc(nc(n3)C)N3CCOCC3)CCC2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc(cc(n1)N1CCOCC1)C1CCCN(C1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C19H26N6O2/c1-13-18(21-12-20-13)19(26)25-5-3-4-15(11-25)16-10-17(23-14(2)22-16)24-6-8-27-9-7-24/h10,12,15H,3-9,11H2,1-2H3,(H,20,21)
• InChIKey: GLMFEOWZGMNRRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-methyl-6-[1-(4-methyl-1H-imidazole-5-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine
• IUPAC Traditional name: 4-{2-methyl-6-[1-(5-methyl-3H-imidazole-4-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine
• Synonyms: 4-(2-methyl-6-{1-[(4-methyl-1H-imidazol-5-yl)carbonyl]-3-piperidinyl}-4-pyrimidinyl)morpholine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.923094
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.28398997
• LogD (pH = 7.4): 0.785387
• Log P: 0.7950357
• Molar Refractivity: 103.6926 cm^3
• Polarizability: 38.3017 Å^3
• Polar Surface Area: 87.24 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: -0.31
• LOG S: -2.95
• Polar Surface Area: 87.24 Å^2