N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 667879
• Molecular Formular: C14H21N5O3
• Molecular Mass: 307.34824
• Monoisotopic Mass: 307.16443956
• SMILES: c1(ncc(C(=O)N[C@H]2[C@H](O)CNCC2)cn1)N1CCOCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C14H21N5O3/c20-12-9-15-2-1-11(12)18-13(21)10-7-16-14(17-8-10)19-3-5-22-6-4-19/h7-8,11-12,15,20H,1-6,9H2,(H,18,21)/t11-,12-/m1/s1
• InChIKey: GRTIMZGOOAVMRO-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• Synonyms: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-morpholin-4-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.63716
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.511457
• LogD (pH = 7.4): -3.341945
• Log P: -1.3541553
• Molar Refractivity: 81.4 cm^3
• Polarizability: 30.554071 Å^3
• Polar Surface Area: 99.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.18
• LOG S: -1.74
• Polar Surface Area: 99.61 Å^2
• Rotatable Bonds: 3