1-(2-ethylpyrimidine-5-carbonyl)-4-(hydroxymethyl)azepan-4-ol

• ChemBase ID: 777056
• Molecular Formular: C14H21N3O3
• Molecular Mass: 279.33484
• Monoisotopic Mass: 279.15829155
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCC(CC1)(O)CO
• InChI: InChI=1S/C14H21N3O3/c1-2-12-15-8-11(9-16-12)13(19)17-6-3-4-14(20,10-18)5-7-17/h8-9,18,20H,2-7,10H2,1H3
• InChIKey: VYLJRLLHAMAFLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethylpyrimidine-5-carbonyl)-4-(hydroxymethyl)azepan-4-ol
• IUPAC Traditional name: 1-(2-ethylpyrimidine-5-carbonyl)-4-(hydroxymethyl)azepan-4-ol
• Synonyms: 1-[(2-ethyl-5-pyrimidinyl)carbonyl]-4-(hydroxymethyl)-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835805
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6173672
• LogD (pH = 7.4): -0.61735535
• Log P: -0.61735505
• Molar Refractivity: 75.3962 cm^3
• Polarizability: 28.435833 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.72
• LOG S: -1.08
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 3