4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2-(4-methylpentyl)morpholine

• ChemBase ID: 685654
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(C(=O)N2CC(OCC2)CCCC(C)C)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1cnc(nc1c1ccccc1)C)C
• InChI: InChI=1S/C22H29N3O2/c1-16(2)8-7-11-19-15-25(12-13-27-19)22(26)20-14-23-17(3)24-21(20)18-9-5-4-6-10-18/h4-6,9-10,14,16,19H,7-8,11-13,15H2,1-3H3
• InChIKey: RCHIXKMAJKRZBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2-(4-methylpentyl)morpholine
• IUPAC Traditional name: 4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2-(4-methylpentyl)morpholine
• Synonyms: 2-(4-methylpentyl)-4-[(2-methyl-4-phenyl-5-pyrimidinyl)carbonyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0272365
• LogD (pH = 7.4): 4.027395
• Log P: 4.027397
• Molar Refractivity: 107.3516 cm^3
• Polarizability: 42.483845 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.74
• LOG S: -4.22
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 6