4-(2,6-dimethylpyridin-3-yl)-N-[(1R,2S)-2-phenylcyclopropyl]pyrimidin-2-amine

• ChemBase ID: 747545
• Molecular Formular: C20H20N4
• Molecular Mass: 316.3996
• Monoisotopic Mass: 316.16879666
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)Nc1nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C20H20N4/c1-13-8-9-16(14(2)22-13)18-10-11-21-20(23-18)24-19-12-17(19)15-6-4-3-5-7-15/h3-11,17,19H,12H2,1-2H3,(H,21,23,24)/t17-,19+/m0/s1
• InChIKey: IPDVIWCEQJBFDH-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-dimethylpyridin-3-yl)-N-[(1R,2S)-2-phenylcyclopropyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(2,6-dimethylpyridin-3-yl)-N-[(1R,2S)-2-phenylcyclopropyl]pyrimidin-2-amine
• Synonyms: 4-(2,6-dimethylpyridin-3-yl)-N-[(1R*,2S*)-2-phenylcyclopropyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.2323642
• Log P: 3.2437844
• Molar Refractivity: 96.4302 cm^3
• Polarizability: 37.62806 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.8301525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7535665

供应商提供(Chembridge)

• Log P: 3.47
• LOG S: -4.47
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1