5-methyl-N4-[(1R,2S)-2-phenylcyclopropyl]pyrimidine-2,4-diamine

• ChemBase ID: 825544
• Molecular Formular: C14H16N4
• Molecular Mass: 240.30364
• Monoisotopic Mass: 240.13749653
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)Nc1nc(ncc1C)N
• Canonical SMILES: Nc1ncc(c(n1)N[C@@H]1C[C@H]1c1ccccc1)C
• InChI: InChI=1S/C14H16N4/c1-9-8-16-14(15)18-13(9)17-12-7-11(12)10-5-3-2-4-6-10/h2-6,8,11-12H,7H2,1H3,(H3,15,16,17,18)/t11-,12+/m0/s1
• InChIKey: WDGHXXDVYPCGKF-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N4-[(1R,2S)-2-phenylcyclopropyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-methyl-N4-[(1R,2S)-2-phenylcyclopropyl]pyrimidine-2,4-diamine
• Synonyms: 5-methyl-N~4~-[(1R*,2S*)-2-phenylcyclopropyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.643162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1722951
• LogD (pH = 7.4): 2.2486317
• Log P: 2.444594
• Molar Refractivity: 74.695 cm^3
• Polarizability: 26.89049 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.93
• LOG S: -3.08
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3