2-(butylsulfanyl)-N4-methyl-N4-(pyrazin-2-ylmethyl)pyrimidine-4,6-diamine

• ChemBase ID: 652981
• Molecular Formular: C14H20N6S
• Molecular Mass: 304.4138
• Monoisotopic Mass: 304.14701567
• SMILES: n1c(cc(nc1SCCCC)N)N(Cc1nccnc1)C
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N(Cc1cnccn1)C
• InChI: InChI=1S/C14H20N6S/c1-3-4-7-21-14-18-12(15)8-13(19-14)20(2)10-11-9-16-5-6-17-11/h5-6,8-9H,3-4,7,10H2,1-2H3,(H2,15,18,19)
• InChIKey: WQVBEYPMPOJALO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)-N4-methyl-N4-(pyrazin-2-ylmethyl)pyrimidine-4,6-diamine
• IUPAC Traditional name: 2-(butylsulfanyl)-N4-methyl-N4-(pyrazin-2-ylmethyl)pyrimidine-4,6-diamine
• Synonyms: 2-(butylthio)-N-methyl-N-(pyrazin-2-ylmethyl)pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.72101825
• LogD (pH = 7.4): 2.0643988
• Log P: 2.4154928
• Molar Refractivity: 88.8826 cm^3
• Polarizability: 32.737267 Å^3
• Polar Surface Area: 80.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -3.97
• Polar Surface Area: 80.82 Å^2
• Rotatable Bonds: 7