4-(hydroxymethyl)-1-[2-(phenylamino)pyrimidine-5-carbonyl]azepan-4-ol

• ChemBase ID: 740778
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C18H22N4O3/c23-13-18(25)7-4-9-22(10-8-18)16(24)14-11-19-17(20-12-14)21-15-5-2-1-3-6-15/h1-3,5-6,11-12,23,25H,4,7-10,13H2,(H,19,20,21)
• InChIKey: KFCQUTZCKIFITA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.773083
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.53552336
• LogD (pH = 7.4): 0.53552675
• Log P: 0.53552866
• Molar Refractivity: 94.5771 cm^3
• Polarizability: 35.535145 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.82
• LOG S: -2.31
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 4