N4-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-2-methylpyrimidine-4,6-diamine

• ChemBase ID: 328217
• Molecular Formular: C14H17ClN4S
• Molecular Mass: 308.82958
• Monoisotopic Mass: 308.08624524
• SMILES: n1c(nc(cc1NCCSCc1cc(Cl)ccc1)N)C
• Canonical SMILES: Clc1cccc(c1)CSCCNc1cc(N)nc(n1)C
• InChI: InChI=1S/C14H17ClN4S/c1-10-18-13(16)8-14(19-10)17-5-6-20-9-11-3-2-4-12(15)7-11/h2-4,7-8H,5-6,9H2,1H3,(H3,16,17,18,19)
• InChIKey: DXWMQUURMHWTGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-2-methylpyrimidine-4,6-diamine
• IUPAC Traditional name: N4-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-2-methylpyrimidine-4,6-diamine
• Synonyms: N-{2-[(3-chlorobenzyl)thio]ethyl}-2-methylpyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.162124
• LogD (pH = 7.4): 2.434369
• Log P: 3.5044205
• Molar Refractivity: 89.4604 cm^3
• Polarizability: 32.6202 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.63
• LOG S: -3.27
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 6