3-({[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]amino}methyl)pyrrolidin-3-ol

• ChemBase ID: 734064
• Molecular Formular: C13H23N5OS
• Molecular Mass: 297.41962
• Monoisotopic Mass: 297.16233138
• SMILES: n1c(nc(cc1NCC1(CCNC1)O)N)SCCCC
• Canonical SMILES: CCCCSc1nc(NCC2(O)CNCC2)cc(n1)N
• InChI: InChI=1S/C13H23N5OS/c1-2-3-6-20-12-17-10(14)7-11(18-12)16-9-13(19)4-5-15-8-13/h7,15,19H,2-6,8-9H2,1H3,(H3,14,16,17,18)
• InChIKey: HZSAPSOVKDRWKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]amino}methyl)pyrrolidin-3-ol
• IUPAC Traditional name: 3-({[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]amino}methyl)pyrrolidin-3-ol
• Synonyms: 3-({[6-amino-2-(butylthio)pyrimidin-4-yl]amino}methyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.006645
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.7638752
• LogD (pH = 7.4): -2.005741
• Log P: 1.227092
• Molar Refractivity: 86.3441 cm^3
• Polarizability: 31.887877 Å^3
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.11
• LOG S: -1.31
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 7