6-(2-aminoethyl)-2-methyl-N-[(1R,2S)-2-phenylcyclopropyl]pyrimidin-4-amine

• ChemBase ID: 696264
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)Nc1nc(nc(c1)CCN)C
• Canonical SMILES: NCCc1cc(N[C@@H]2C[C@H]2c2ccccc2)nc(n1)C
• InChI: InChI=1S/C16H20N4/c1-11-18-13(7-8-17)9-16(19-11)20-15-10-14(15)12-5-3-2-4-6-12/h2-6,9,14-15H,7-8,10,17H2,1H3,(H,18,19,20)/t14-,15+/m0/s1
• InChIKey: LSYWFLWZWQUKEQ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.806725
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1934732
• LogD (pH = 7.4): 0.05216111
• Log P: 2.1935575
• Molar Refractivity: 82.2824 cm^3
• Polarizability: 30.890944 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.88
• LOG S: -1.75
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 5