2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide

• ChemBase ID: 510836
• Molecular Formular: C15H15Cl2N3O3
• Molecular Mass: 356.2039
• Monoisotopic Mass: 355.04904672
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NC[C@@H](O)C
• Canonical SMILES: C[C@@H](CNC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl)O
• InChI: InChI=1S/C15H15Cl2N3O3/c1-8(21)6-19-14(22)10-7-18-13(20-15(10)23)5-9-11(16)3-2-4-12(9)17/h2-4,7-8,21H,5-6H2,1H3,(H,19,22)(H,18,20,23)/t8-/m0/s1
• InChIKey: ZPBBKYATCIWNSC-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide
• Synonyms: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.86009
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.2179472
• LogD (pH = 7.4): 3.2178037
• Log P: 3.2179499
• Molar Refractivity: 88.6588 cm^3
• Polarizability: 33.367275 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.25
• LOG S: -3.72
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 5