6-[3-(aminomethyl)pyrrolidin-1-yl]-2-(butylsulfanyl)pyrimidin-4-amine

• ChemBase ID: 642562
• Molecular Formular: C13H23N5S
• Molecular Mass: 281.42022
• Monoisotopic Mass: 281.16741676
• SMILES: n1c(N2CC(CC2)CN)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCC(C1)CN
• InChI: InChI=1S/C13H23N5S/c1-2-3-6-19-13-16-11(15)7-12(17-13)18-5-4-10(8-14)9-18/h7,10H,2-6,8-9,14H2,1H3,(H2,15,16,17)
• InChIKey: ZTNLADYXNAAHPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(aminomethyl)pyrrolidin-1-yl]-2-(butylsulfanyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-[3-(aminomethyl)pyrrolidin-1-yl]-2-(butylsulfanyl)pyrimidin-4-amine
• Synonyms: 6-[3-(aminomethyl)pyrrolidin-1-yl]-2-(butylthio)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4041123
• LogD (pH = 7.4): -0.38633373
• Log P: 2.3136592
• Molar Refractivity: 84.606 cm^3
• Polarizability: 31.257221 Å^3
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.53
• LOG S: -2.4
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 6