(2S)-2-({2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidin-5-yl}formamido)propanamide

• ChemBase ID: 533252
• Molecular Formular: C15H14Cl2N4O3
• Molecular Mass: 369.20266
• Monoisotopic Mass: 368.04429569
• SMILES: c1(C(=O)N[C@H](C(=O)N)C)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl)C
• InChI: InChI=1S/C15H14Cl2N4O3/c1-7(13(18)22)20-14(23)9-6-19-12(21-15(9)24)5-8-10(16)3-2-4-11(8)17/h2-4,6-7H,5H2,1H3,(H2,18,22)(H,20,23)(H,19,21,24)/t7-/m0/s1
• InChIKey: DRXIOKNCQNNMIQ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidin-5-yl}formamido)propanamide
• IUPAC Traditional name: (2S)-2-({2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidin-5-yl}formamido)propanamide
• Synonyms: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-2-(2,6-dichlorobenzyl)-4-hydroxypyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.854451
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.7561603
• LogD (pH = 7.4): 2.7560148
• Log P: 2.756163
• Molar Refractivity: 90.3484 cm^3
• Polarizability: 33.994293 Å^3
• Polar Surface Area: 118.2 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: 2.02
• LOG S: -3.62
• Polar Surface Area: 118.2 Å^2
• Rotatable Bonds: 5