6-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-N-ethyl-N-methylpyrimidin-4-amine

• ChemBase ID: 520504
• Molecular Formular: C14H25N5
• Molecular Mass: 263.3818
• Monoisotopic Mass: 263.21099583
• SMILES: N1(c2cc(ncn2)N(CC)C)C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: CCN(c1ncnc(c1)N1C[C@@H]([C@H](C1)N)C(C)C)C
• InChI: InChI=1S/C14H25N5/c1-5-18(4)13-6-14(17-9-16-13)19-7-11(10(2)3)12(15)8-19/h6,9-12H,5,7-8,15H2,1-4H3/t11-,12+/m1/s1
• InChIKey: YXFMHOUDVBOKHW-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-N-ethyl-N-methylpyrimidin-4-amine
• IUPAC Traditional name: 6-[(3R,4S)-3-amino-4-isopropylpyrrolidin-1-yl]-N-ethyl-N-methylpyrimidin-4-amine
• Synonyms: 6-[(3R*,4S*)-3-amino-4-isopropyl-1-pyrrolidinyl]-N-ethyl-N-methyl-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9527225
• LogD (pH = 7.4): -0.25549796
• Log P: 2.1736755
• Molar Refractivity: 81.0375 cm^3
• Polarizability: 30.020926 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.08
• LOG S: -1.89
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4