N-[(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 671211
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(N2C[C@H]([C@H](NC(=O)c3nccnc3)CC2)O)nc(cc(n1)C)C1CCC1
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1CC[C@H]([C@@H](C1)O)NC(=O)c1nccnc1
• InChI: InChI=1S/C19H24N6O2/c1-12-9-15(13-3-2-4-13)24-19(22-12)25-8-5-14(17(26)11-25)23-18(27)16-10-20-6-7-21-16/h6-7,9-10,13-14,17,26H,2-5,8,11H2,1H3,(H,23,27)/t14-,17-/m1/s1
• InChIKey: XHJQOKRYJJJFAC-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500317
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.412621
• LogD (pH = 7.4): 0.46733463
• Log P: 0.4680802
• Molar Refractivity: 100.1875 cm^3
• Polarizability: 37.787746 Å^3
• Polar Surface Area: 104.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.5
• LOG S: -3.17
• Polar Surface Area: 104.13 Å^2
• Rotatable Bonds: 4