N-[(3R,4R)-3-hydroxy-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 485652
• Molecular Formular: C18H25N7O2
• Molecular Mass: 371.4368
• Monoisotopic Mass: 371.20697308
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2cnc(nc2)NCCC)CC1)O)c1nccnc1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C18H25N7O2/c1-2-4-21-18-22-8-13(9-23-18)11-25-7-3-14(16(26)12-25)24-17(27)15-10-19-5-6-20-15/h5-6,8-10,14,16,26H,2-4,7,11-12H2,1H3,(H,24,27)(H,21,22,23)/t14-,16-/m1/s1
• InChIKey: FSHIBEYMANMRHU-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-((3R*,4R*)-3-hydroxy-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidin-4-yl)pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.502195
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.3058448
• LogD (pH = 7.4): -0.96842206
• Log P: -0.8335636
• Molar Refractivity: 102.5848 cm^3
• Polarizability: 38.35002 Å^3
• Polar Surface Area: 116.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.9
• LOG S: -2.45
• Polar Surface Area: 116.16 Å^2
• Rotatable Bonds: 7