5-[(3S,4R)-4-amino-3-methoxypiperidine-1-carbonyl]-N-phenylpyrimidin-2-amine

• ChemBase ID: 445551
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C17H21N5O2/c1-24-15-11-22(8-7-14(15)18)16(23)12-9-19-17(20-10-12)21-13-5-3-2-4-6-13/h2-6,9-10,14-15H,7-8,11,18H2,1H3,(H,19,20,21)/t14-,15+/m1/s1
• InChIKey: NMWVRADACBDREH-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3S,4R)-4-amino-3-methoxypiperidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-[(3S,4R)-4-amino-3-methoxypiperidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• Synonyms: 5-{[(3S*,4R*)-4-amino-3-methoxypiperidin-1-yl]carbonyl}-N-phenylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.810782
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3336813
• LogD (pH = 7.4): -1.2410903
• Log P: 0.6304493
• Molar Refractivity: 91.2564 cm^3
• Polarizability: 34.656094 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.71
• LOG S: -2.29
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 4