5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-N-phenylpyrimidin-2-amine

• ChemBase ID: 697978
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: C(=O)(N1[C@H](COC)CCC1)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C17H20N4O2/c1-23-12-15-8-5-9-21(15)16(22)13-10-18-17(19-11-13)20-14-6-3-2-4-7-14/h2-4,6-7,10-11,15H,5,8-9,12H2,1H3,(H,18,19,20)/t15-/m0/s1
• InChIKey: CBMAYKFCSBRHCK-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• Synonyms: 5-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-N-phenylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.808347
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8850235
• LogD (pH = 7.4): 1.8850269
• Log P: 1.8850287
• Molar Refractivity: 88.281 cm^3
• Polarizability: 33.12725 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -3.33
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5