{1-[2-(ethylamino)pyrimidine-5-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol

• ChemBase ID: 685865
• Molecular Formular: C12H16N4O2
• Molecular Mass: 248.28104
• Monoisotopic Mass: 248.12732577
• SMILES: C(=O)(N1C(C=CC1)CO)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CC=CC1CO
• InChI: InChI=1S/C12H16N4O2/c1-2-13-12-14-6-9(7-15-12)11(18)16-5-3-4-10(16)8-17/h3-4,6-7,10,17H,2,5,8H2,1H3,(H,13,14,15)
• InChIKey: FKTGZAZVJSAVMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-(ethylamino)pyrimidine-5-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol
• IUPAC Traditional name: {1-[2-(ethylamino)pyrimidine-5-carbonyl]-2,5-dihydropyrrol-2-yl}methanol
• Synonyms: (1-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-2,5-dihydro-1H-pyrrol-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.861325
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4186304
• LogD (pH = 7.4): -0.41854534
• Log P: -0.41854423
• Molar Refractivity: 70.7946 cm^3
• Polarizability: 25.097702 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.75
• LOG S: -0.83
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4