N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase ID: 692539
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: n1c(scc1CNC1CC2(OCC1)CCOCC2)c1ncccn1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C17H22N4O2S/c1-5-18-15(19-6-1)16-21-14(12-24-16)11-20-13-2-7-23-17(10-13)3-8-22-9-4-17/h1,5-6,12-13,20H,2-4,7-11H2
• InChIKey: SEIDDFZPVZHMOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC Traditional name: N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• Synonyms: 1,9-dioxaspiro[5.5]undec-4-yl[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0879447
• LogD (pH = 7.4): -0.35559106
• Log P: 0.69337815
• Molar Refractivity: 112.8736 cm^3
• Polarizability: 35.841854 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.87
• LOG S: -1.48
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 4