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

• ChemBase ID: 743647
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2cnc(nc2)COC)CC1)O)c1cnccc1
• Canonical SMILES: COCc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cccnc1
• InChI: InChI=1S/C18H23N5O3/c1-26-12-17-20-7-13(8-21-17)10-23-6-4-15(16(24)11-23)22-18(25)14-3-2-5-19-9-14/h2-3,5,7-9,15-16,24H,4,6,10-12H2,1H3,(H,22,25)/t15-,16-/m1/s1
• InChIKey: XTJBZXLHPUOBTR-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.735834
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.2395003
• LogD (pH = 7.4): -0.954263
• Log P: -0.8396406
• Molar Refractivity: 96.7791 cm^3
• Polarizability: 36.938416 Å^3
• Polar Surface Area: 100.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.8
• LOG S: -1.58
• Polar Surface Area: 100.47 Å^2
• Rotatable Bonds: 6