4-(4-ethyl-6-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyrimidin-2-yl)morpholine

• ChemBase ID: 333719
• Molecular Formular: C19H29N7O
• Molecular Mass: 371.47986
• Monoisotopic Mass: 371.24335858
• SMILES: n1c(nc(cc1N1CCC(Cc2n(cnn2)C)CC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C19H29N7O/c1-3-16-13-17(22-19(21-16)26-8-10-27-11-9-26)25-6-4-15(5-7-25)12-18-23-20-14-24(18)2/h13-15H,3-12H2,1-2H3
• InChIKey: ZNWCMGHROKIGNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethyl-6-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyrimidin-2-yl)morpholine
• IUPAC Traditional name: 4-(4-ethyl-6-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyrimidin-2-yl)morpholine
• Synonyms: 4-(4-ethyl-6-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyrimidin-2-yl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.23721619
• LogD (pH = 7.4): 1.5653913
• Log P: 1.8785951
• Molar Refractivity: 109.0116 cm^3
• Polarizability: 39.30496 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.71
• LOG S: -3.37
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 5