N-[3-({[(6-hydroxypyrimidin-4-yl)methyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase ID: 821223
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: C(=O)(Nc1cc(NC(=O)NCc2cc(ncn2)O)ccc1)C1CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C1CCCC1)NCc1ncnc(c1)O
• InChI: InChI=1S/C18H21N5O3/c24-16-9-15(20-11-21-16)10-19-18(26)23-14-7-3-6-13(8-14)22-17(25)12-4-1-2-5-12/h3,6-9,11-12H,1-2,4-5,10H2,(H,22,25)(H2,19,23,26)(H,20,21,24)
• InChIKey: JOYHNVLYIOUTCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[(6-hydroxypyrimidin-4-yl)methyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC Traditional name: N-[3-({[(6-hydroxypyrimidin-4-yl)methyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• Synonyms: N-{3-[({[(6-hydroxypyrimidin-4-yl)methyl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.667914
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.1810558
• LogD (pH = 7.4): 2.1810343
• Log P: 2.1810575
• Molar Refractivity: 99.0077 cm^3
• Polarizability: 36.309723 Å^3
• Polar Surface Area: 116.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.45
• LOG S: -2.18
• Polar Surface Area: 116.24 Å^2
• Rotatable Bonds: 5