3-[(2-aminopyridin-4-yl)methyl]-5-(3-methylbutyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase ID: 579535
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCNCC1)Cc1cc(ncc1)N
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccnc(c1)N)C1CCNCC1)C
• InChI: InChI=1S/C19H29N5O2/c1-13(2)3-7-19(15-5-8-21-9-6-15)17(25)24(18(26)23-19)12-14-4-10-22-16(20)11-14/h4,10-11,13,15,21H,3,5-9,12H2,1-2H3,(H2,20,22)(H,23,26)
• InChIKey: LDAASDJEFMEGRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminopyridin-4-yl)methyl]-5-(3-methylbutyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[(2-aminopyridin-4-yl)methyl]-5-(3-methylbutyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• Synonyms: 3-[(2-aminopyridin-4-yl)methyl]-5-(3-methylbutyl)-5-piperidin-4-ylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.593066
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.789797
• LogD (pH = 7.4): -1.1380452
• Log P: 1.339327
• Molar Refractivity: 101.12 cm^3
• Polarizability: 38.843224 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.03
• LOG S: -3.56
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 6