N-ethyl-5-[2-(3-phenylpropyl)morpholine-4-carbonyl]pyrimidin-2-amine

• ChemBase ID: 615538
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC(OCC1)CCCc1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-2-21-20-22-13-17(14-23-20)19(25)24-11-12-26-18(15-24)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,13-14,18H,2,6,9-12,15H2,1H3,(H,21,22,23)
• InChIKey: MNZMPPFDNOBLBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-[2-(3-phenylpropyl)morpholine-4-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-[2-(3-phenylpropyl)morpholine-4-carbonyl]pyrimidin-2-amine
• Synonyms: N-ethyl-5-{[2-(3-phenylpropyl)-4-morpholinyl]carbonyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.5996373
• Log P: 2.5996382
• Molar Refractivity: 103.7968 cm^3
• Polarizability: 38.571865 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.318387
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5995512

供应商提供(Chembridge)

• Log P: 1.42
• LOG S: -3.0
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1