5-[2-(2-aminoethyl)morpholine-4-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol

• ChemBase ID: 557164
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(C(=O)N2CC(OCC2)CCN)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: NCCC1OCCN(C1)C(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C18H22N4O3/c1-12-2-4-13(5-3-12)16-20-10-15(17(23)21-16)18(24)22-8-9-25-14(11-22)6-7-19/h2-5,10,14H,6-9,11,19H2,1H3,(H,20,21,23)
• InChIKey: QKZVXWVJTUOICI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2-aminoethyl)morpholine-4-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-[2-(2-aminoethyl)morpholine-4-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• Synonyms: 5-{[2-(2-aminoethyl)morpholin-4-yl]carbonyl}-2-(4-methylphenyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.829173
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9936919
• LogD (pH = 7.4): -0.16372944
• Log P: 1.9144188
• Molar Refractivity: 105.9007 cm^3
• Polarizability: 36.56807 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.01
• LOG S: -3.0
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 4