2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-methyl-N-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 496490
• Molecular Formular: C18H20Cl2N4O2
• Molecular Mass: 395.283
• Monoisotopic Mass: 394.09633126
• SMILES: c1(C(=O)N(C2CN(CC2)C)C)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl)C
• InChI: InChI=1S/C18H20Cl2N4O2/c1-23-7-6-11(10-23)24(2)18(26)13-9-21-16(22-17(13)25)8-12-14(19)4-3-5-15(12)20/h3-5,9,11H,6-8,10H2,1-2H3,(H,21,22,25)
• InChIKey: WPBXZHVCDFYDEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-methyl-N-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-methyl-N-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxamide
• Synonyms: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-methyl-N-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.866976
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3254075
• LogD (pH = 7.4): 3.0800374
• Log P: 3.696095
• Molar Refractivity: 103.4301 cm^3
• Polarizability: 38.997105 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.84
• LOG S: -3.65
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4