2-methyl-N4-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)pyrimidine-4,6-diamine

• ChemBase ID: 659296
• Molecular Formular: C16H22N4S
• Molecular Mass: 302.43768
• Monoisotopic Mass: 302.15651772
• SMILES: n1c(nc(cc1NCCCSCc1cc(ccc1)C)N)C
• Canonical SMILES: Cc1cccc(c1)CSCCCNc1cc(N)nc(n1)C
• InChI: InChI=1S/C16H22N4S/c1-12-5-3-6-14(9-12)11-21-8-4-7-18-16-10-15(17)19-13(2)20-16/h3,5-6,9-10H,4,7-8,11H2,1-2H3,(H3,17,18,19,20)
• InChIKey: ZKZQVSDLWNXJEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N4-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)pyrimidine-4,6-diamine
• IUPAC Traditional name: 2-methyl-N4-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)pyrimidine-4,6-diamine
• Synonyms: 2-methyl-N-{3-[(3-methylbenzyl)thio]propyl}pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2929103
• LogD (pH = 7.4): 2.5814273
• Log P: 3.6590343
• Molar Refractivity: 94.4082 cm^3
• Polarizability: 34.36495 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.8
• LOG S: -3.56
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 7