3-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 433793
• Molecular Formular: C18H30N6OS
• Molecular Mass: 378.5354
• Monoisotopic Mass: 378.22018061
• SMILES: n1c(N2CCC3(C(=O)NCCCN3C)CC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C18H30N6OS/c1-3-4-12-26-17-21-14(19)13-15(22-17)24-10-6-18(7-11-24)16(25)20-8-5-9-23(18)2/h13H,3-12H2,1-2H3,(H,20,25)(H2,19,21,22)
• InChIKey: FTWNDQOJNKZFJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 3-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 3-[6-amino-2-(butylthio)pyrimidin-4-yl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.646286
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7323841
• LogD (pH = 7.4): 1.2420158
• Log P: 2.0829976
• Molar Refractivity: 110.2968 cm^3
• Polarizability: 40.954556 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.29
• LOG S: -3.92
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5