N4-methyl-N2-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}pyrimidine-2,4-diamine

• ChemBase ID: 416174
• Molecular Formular: C15H15N5S
• Molecular Mass: 297.3781
• Monoisotopic Mass: 297.10481651
• SMILES: n1c(nccc1NC)NCc1sc(cc1)c1ncccc1
• Canonical SMILES: CNc1ccnc(n1)NCc1ccc(s1)c1ccccn1
• InChI: InChI=1S/C15H15N5S/c1-16-14-7-9-18-15(20-14)19-10-11-5-6-13(21-11)12-4-2-3-8-17-12/h2-9H,10H2,1H3,(H2,16,18,19,20)
• InChIKey: CYQASPAOUPHUGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-methyl-N2-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-methyl-N2-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}pyrimidine-2,4-diamine
• Synonyms: N~4~-methyl-N~2~-[(5-pyridin-2-yl-2-thienyl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.442336
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.432866
• LogD (pH = 7.4): 2.5117068
• Log P: 2.717999
• Molar Refractivity: 87.2633 cm^3
• Polarizability: 32.805367 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.25
• LOG S: -4.15
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5