N-[(3R,4R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase ID: 516966
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(N2C[C@H]([C@H](NC(=O)c3ncccc3)CC2)O)c2c(ncn1)CCC2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)c1ncnc2c1CCC2
• InChI: InChI=1S/C18H21N5O2/c24-16-10-23(17-12-4-3-6-13(12)20-11-21-17)9-7-14(16)22-18(25)15-5-1-2-8-19-15/h1-2,5,8,11,14,16,24H,3-4,6-7,9-10H2,(H,22,25)/t14-,16-/m1/s1
• InChIKey: FNBRMIAGBQQQPA-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.065927
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6845279
• LogD (pH = 7.4): 0.9901583
• Log P: 0.9959204
• Molar Refractivity: 93.9861 cm^3
• Polarizability: 34.980442 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.08
• LOG S: -2.92
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 3