2-(butylsulfanyl)-6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-amine

• ChemBase ID: 354908
• Molecular Formular: C19H28N6S
• Molecular Mass: 372.53082
• Monoisotopic Mass: 372.20961593
• SMILES: n1c(N2CCN(Cc3ccncc3)CCC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(N)cc(n1)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C19H28N6S/c1-2-3-13-26-19-22-17(20)14-18(23-19)25-10-4-9-24(11-12-25)15-16-5-7-21-8-6-16/h5-8,14H,2-4,9-13,15H2,1H3,(H2,20,22,23)
• InChIKey: GEVQQFACYSEEJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)-6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 2-(butylsulfanyl)-6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-amine
• Synonyms: 2-(butylthio)-6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.32914788
• LogD (pH = 7.4): 2.5371766
• Log P: 3.4587727
• Molar Refractivity: 112.4772 cm^3
• Polarizability: 41.79282 Å^3
• Polar Surface Area: 71.17 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: 3.36
• LOG S: -2.48
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 7