2-[(6-{3,9-diazaspiro[5.5]undecan-3-yl}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase ID: 530341
• Molecular Formular: C15H25N5O
• Molecular Mass: 291.3919
• Monoisotopic Mass: 291.20591045
• SMILES: c1(N2CCC3(CC2)CCNCC3)cc(ncn1)NCCO
• Canonical SMILES: OCCNc1ncnc(c1)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C15H25N5O/c21-10-7-17-13-11-14(19-12-18-13)20-8-3-15(4-9-20)1-5-16-6-2-15/h11-12,16,21H,1-10H2,(H,17,18,19)
• InChIKey: KOJBICBXQSFZFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-{3,9-diazaspiro[5.5]undecan-3-yl}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(6-{3,9-diazaspiro[5.5]undecan-3-yl}pyrimidin-4-yl)amino]ethanol
• Synonyms: 2-{[6-(3,9-diazaspiro[5.5]undec-3-yl)pyrimidin-4-yl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585683
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.2250056
• LogD (pH = 7.4): -2.487206
• Log P: 0.4268586
• Molar Refractivity: 86.6599 cm^3
• Polarizability: 31.759724 Å^3
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.56
• LOG S: -1.65
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 4