N4-[(1R,3R)-3-aminocyclopentyl]-2-(butylsulfanyl)pyrimidine-4,6-diamine

• ChemBase ID: 593419
• Molecular Formular: C13H23N5S
• Molecular Mass: 281.42022
• Monoisotopic Mass: 281.16741676
• SMILES: n1c(nc(cc1N[C@H]1C[C@H](N)CC1)N)SCCCC
• Canonical SMILES: CCCCSc1nc(N[C@@H]2CC[C@H](C2)N)cc(n1)N
• InChI: InChI=1S/C13H23N5S/c1-2-3-6-19-13-17-11(15)8-12(18-13)16-10-5-4-9(14)7-10/h8-10H,2-7,14H2,1H3,(H3,15,16,17,18)/t9-,10-/m1/s1
• InChIKey: BKZMYISFAIWVKS-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(1R,3R)-3-aminocyclopentyl]-2-(butylsulfanyl)pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[(1R,3R)-3-aminocyclopentyl]-2-(butylsulfanyl)pyrimidine-4,6-diamine
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-2-(butylthio)pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.310888
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5797658
• LogD (pH = 7.4): -0.7432128
• Log P: 2.1979344
• Molar Refractivity: 84.5678 cm^3
• Polarizability: 31.257656 Å^3
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.16
• LOG S: -2.09
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 6