N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-chloropyrimidin-2-amine

• ChemBase ID: 524710
• Molecular Formular: C18H18ClN5
• Molecular Mass: 339.82202
• Monoisotopic Mass: 339.12507328
• SMILES: c1(N(Cc2ccccc2)C)c(CNc2ncc(cn2)Cl)cccn1
• Canonical SMILES: Clc1cnc(nc1)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C18H18ClN5/c1-24(13-14-6-3-2-4-7-14)17-15(8-5-9-20-17)10-21-18-22-11-16(19)12-23-18/h2-9,11-12H,10,13H2,1H3,(H,21,22,23)
• InChIKey: QBVJRSUPXCOKMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-chloropyrimidin-2-amine
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-chloropyrimidin-2-amine
• Synonyms: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-chloropyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.506499
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0503826
• LogD (pH = 7.4): 3.7154372
• Log P: 3.7391195
• Molar Refractivity: 99.4773 cm^3
• Polarizability: 36.510365 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.67
• LOG S: -4.81
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6