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

• ChemBase ID: 771230
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c1(nc(cs1)CCNC1CC2(OCC1)CCOCC2)c1ncccn1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C18H24N4O2S/c1-6-20-16(21-7-1)17-22-15(13-25-17)2-8-19-14-3-9-24-18(12-14)4-10-23-11-5-18/h1,6-7,13-14,19H,2-5,8-12H2
• InChIKey: VHRVZLLEKJVZAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4380336
• LogD (pH = 7.4): -1.4838414
• Log P: 0.88415855
• Molar Refractivity: 117.573 cm^3
• Polarizability: 37.596886 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.95
• LOG S: -2.0
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 5