(3R,4R)-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase ID: 367928
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: N1(c2cc(ncn2)NCCO)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: OCCNc1ncnc(c1)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C17H28N4O3/c1-13-11-21(16-10-15(18-5-7-22)19-12-20-16)6-4-17(13,23)14-2-8-24-9-3-14/h10,12-14,22-23H,2-9,11H2,1H3,(H,18,19,20)/t13-,17+/m1/s1
• InChIKey: XPFYMHFSFKVAMD-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• Synonyms: (3R*,4R*)-1-{6-[(2-hydroxyethyl)amino]-4-pyrimidinyl}-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.250956
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.1456804
• LogD (pH = 7.4): 0.117234446
• Log P: 0.2723092
• Molar Refractivity: 95.5878 cm^3
• Polarizability: 35.259922 Å^3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.35
• LOG S: -2.81
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 5