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

• ChemBase ID: 584139
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: n1c(nccc1C(=O)N[C@H]1[C@H](O)CNCC1)C(C)C
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C13H20N4O2/c1-8(2)12-15-6-4-10(16-12)13(19)17-9-3-5-14-7-11(9)18/h4,6,8-9,11,14,18H,3,5,7H2,1-2H3,(H,17,19)/t9-,11-/m1/s1
• InChIKey: ZMDUYLDKICLRCT-MWLCHTKSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835297
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.1962628
• LogD (pH = 7.4): -1.9312649
• Log P: 0.062644124
• Molar Refractivity: 71.4047 cm^3
• Polarizability: 27.480429 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.29
• LOG S: -2.19
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 3