2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpyrimidine-5-carboxamide

• ChemBase ID: 327603
• Molecular Formular: C19H21Cl2N3O3
• Molecular Mass: 410.29434
• Monoisotopic Mass: 409.09599691
• SMILES: c1(C(=O)N(CC2(CO)CCC2)C)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: OCC1(CCC1)CN(C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl)C
• InChI: InChI=1S/C19H21Cl2N3O3/c1-24(10-19(11-25)6-3-7-19)18(27)13-9-22-16(23-17(13)26)8-12-14(20)4-2-5-15(12)21/h2,4-5,9,25H,3,6-8,10-11H2,1H3,(H,22,23,26)
• InChIKey: AQQVZMYSOCGNDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpyrimidine-5-carboxamide
• Synonyms: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.858784
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.082198
• LogD (pH = 7.4): 4.0820537
• Log P: 4.0822005
• Molar Refractivity: 105.5602 cm^3
• Polarizability: 39.96112 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.93
• LOG S: -3.84
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 6