1-(2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol

• ChemBase ID: 645716
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCCc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(CCNc2nccc(n2)N2CCCC(C2)O)ccc1O
• InChI: InChI=1S/C18H24N4O3/c1-25-16-11-13(4-5-15(16)24)6-8-19-18-20-9-7-17(21-18)22-10-2-3-14(23)12-22/h4-5,7,9,11,14,23-24H,2-3,6,8,10,12H2,1H3,(H,19,20,21)
• InChIKey: YMZMSNDDITWAFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol
• IUPAC Traditional name: 1-(2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol
• Synonyms: 1-(2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.230956
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.99174243
• LogD (pH = 7.4): 2.063144
• Log P: 2.2311614
• Molar Refractivity: 98.9194 cm^3
• Polarizability: 36.254242 Å^3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.42
• LOG S: -3.78
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 6