4-[(2R)-2-{[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]amino}-3-hydroxypropyl]phenol

• ChemBase ID: 748142
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1c(N2CCC(N[C@H](Cc3ccc(cc3)O)CO)CC2)cc(nc1N)C
• Canonical SMILES: OC[C@@H](Cc1ccc(cc1)O)NC1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H27N5O2/c1-13-10-18(23-19(20)21-13)24-8-6-15(7-9-24)22-16(12-25)11-14-2-4-17(26)5-3-14/h2-5,10,15-16,22,25-26H,6-9,11-12H2,1H3,(H2,20,21,23)/t16-/m1/s1
• InChIKey: FIWCQSQEHKNTDL-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R)-2-{[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]amino}-3-hydroxypropyl]phenol
• IUPAC Traditional name: 4-[(2R)-2-{[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]amino}-3-hydroxypropyl]phenol
• Synonyms: 4-((2R)-2-{[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]amino}-3-hydroxypropyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.362025
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -3.5790603
• LogD (pH = 7.4): -1.4750785
• Log P: 1.0800474
• Molar Refractivity: 104.1697 cm^3
• Polarizability: 38.850872 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.14
• LOG S: -1.19
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 6