N4-[(1,4-dimethylpiperazin-2-yl)methyl]-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidine-4,6-diamine

• ChemBase ID: 533215
• Molecular Formular: C19H28N6S
• Molecular Mass: 372.53082
• Monoisotopic Mass: 372.20961593
• SMILES: n1c(nc(cc1NCC1N(CCN(C1)C)C)N)SCc1ccc(cc1)C
• Canonical SMILES: CN1CCN(C(C1)CNc1cc(N)nc(n1)SCc1ccc(cc1)C)C
• InChI: InChI=1S/C19H28N6S/c1-14-4-6-15(7-5-14)13-26-19-22-17(20)10-18(23-19)21-11-16-12-24(2)8-9-25(16)3/h4-7,10,16H,8-9,11-13H2,1-3H3,(H3,20,21,22,23)
• InChIKey: VTMRGGLNYUHVBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(1,4-dimethylpiperazin-2-yl)methyl]-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[(1,4-dimethylpiperazin-2-yl)methyl]-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidine-4,6-diamine
• Synonyms: N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-[(4-methylbenzyl)thio]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.60226
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.74442714
• LogD (pH = 7.4): 2.2687986
• Log P: 3.2491536
• Molar Refractivity: 114.3908 cm^3
• Polarizability: 42.306843 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.19
• LOG S: -2.78
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 6