5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-phenylpyrimidin-2-amine

• ChemBase ID: 667393
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(C(=O)N2[C@@H](COC)CCC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: COC[C@H]1CCCN1C(=O)c1cnc(nc1c1ccccc1)N
• InChI: InChI=1S/C17H20N4O2/c1-23-11-13-8-5-9-21(13)16(22)14-10-19-17(18)20-15(14)12-6-3-2-4-7-12/h2-4,6-7,10,13H,5,8-9,11H2,1H3,(H2,18,19,20)/t13-/m1/s1
• InChIKey: MCDYTQBAELPTCY-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-phenylpyrimidin-2-amine
• Synonyms: 5-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-4-phenylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.802162
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6480268
• LogD (pH = 7.4): 1.6492372
• Log P: 1.6492527
• Molar Refractivity: 89.2594 cm^3
• Polarizability: 34.476955 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.18
• LOG S: -2.94
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 4