2-(butylsulfanyl)-6-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)pyrimidin-4-amine

• ChemBase ID: 593270
• Molecular Formular: C18H29N5OS
• Molecular Mass: 363.52076
• Monoisotopic Mass: 363.20928157
• SMILES: n1c(N2CCN(C(=O)C3CCC3)CCC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(N)cc(n1)N1CCCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C18H29N5OS/c1-2-3-12-25-18-20-15(19)13-16(21-18)22-8-5-9-23(11-10-22)17(24)14-6-4-7-14/h13-14H,2-12H2,1H3,(H2,19,20,21)
• InChIKey: BVFFWMHMTKOTIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7015939
• LogD (pH = 7.4): 3.0437353
• Log P: 3.4032311
• Molar Refractivity: 106.2929 cm^3
• Polarizability: 39.426003 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.58
• LOG S: -4.91
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 6