1-{1'-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase ID: 649511
• Molecular Formular: C18H25N7OS
• Molecular Mass: 387.5024
• Monoisotopic Mass: 387.18412946
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1nc(nc(c1)N)SC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1cc(N)nc(n1)SC)nc[nH]2
• InChI: InChI=1S/C18H25N7OS/c1-3-15(26)25-7-4-12-16(21-11-20-12)18(25)5-8-24(9-6-18)14-10-13(19)22-17(23-14)27-2/h10-11H,3-9H2,1-2H3,(H,20,21)(H2,19,22,23)
• InChIKey: YWYIDWIMDJBHDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1'-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC Traditional name: 1-{1'-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• Synonyms: 2-(methylthio)-6-(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.34998
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7551148
• LogD (pH = 7.4): 1.0229504
• Log P: 1.4258182
• Molar Refractivity: 109.9149 cm^3
• Polarizability: 40.327927 Å^3
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -3.41
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 3