1-[2-({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)pyrimidin-4-yl]piperidin-4-ol

• ChemBase ID: 396631
• Molecular Formular: C15H22N6OS
• Molecular Mass: 334.43978
• Monoisotopic Mass: 334.15758035
• SMILES: n1c(N2CCC(CC2)O)ccnc1NCCSc1n(ccn1)C
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)NCCSc1nccn1C
• InChI: InChI=1S/C15H22N6OS/c1-20-10-6-18-15(20)23-11-7-17-14-16-5-2-13(19-14)21-8-3-12(22)4-9-21/h2,5-6,10,12,22H,3-4,7-9,11H2,1H3,(H,16,17,19)
• InChIKey: VRVXDPSSMWUXQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)pyrimidin-4-yl]piperidin-4-ol
• IUPAC Traditional name: 1-[2-({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}amino)pyrimidin-4-yl]piperidin-4-ol
• Synonyms: 1-[2-({2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}amino)pyrimidin-4-yl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.038675
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.24210852
• LogD (pH = 7.4): 1.0060434
• Log P: 1.1815692
• Molar Refractivity: 95.7044 cm^3
• Polarizability: 34.855713 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -2.79
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 6