2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase ID: 624016
• Molecular Formular: C17H17Cl2N3O3
• Molecular Mass: 382.24118
• Monoisotopic Mass: 381.06469678
• SMILES: C(=O)(c1c(nc(nc1)Cc1c(Cl)cccc1Cl)O)N1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H17Cl2N3O3/c18-13-4-1-5-14(19)11(13)7-15-20-8-12(16(24)21-15)17(25)22-6-2-3-10(22)9-23/h1,4-5,8,10,23H,2-3,6-7,9H2,(H,20,21,24)/t10-/m0/s1
• InChIKey: YSTYKDLPTZSFEQ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• Synonyms: 2-(2,6-dichlorobenzyl)-5-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.85132
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4788237
• LogD (pH = 7.4): 3.4786768
• Log P: 3.478826
• Molar Refractivity: 96.3479 cm^3
• Polarizability: 36.307434 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.04
• LOG S: -2.88
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 4