2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-N,N,5-trimethylpyrimidin-4-amine

• ChemBase ID: 664121
• Molecular Formular: C14H23N5
• Molecular Mass: 261.36592
• Monoisotopic Mass: 261.19534576
• SMILES: n1c(N2C[C@H](C3CC3)[C@H](C2)N)ncc(c1N(C)C)C
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C14H23N5/c1-9-6-16-14(17-13(9)18(2)3)19-7-11(10-4-5-10)12(15)8-19/h6,10-12H,4-5,7-8,15H2,1-3H3/t11-,12+/m1/s1
• InChIKey: JQDJKBXJFAMWJD-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-N,N,5-trimethylpyrimidin-4-amine
• IUPAC Traditional name: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-N,N,5-trimethylpyrimidin-4-amine
• Synonyms: 2-[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]-N,N,5-trimethyl-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2279485
• LogD (pH = 7.4): -0.41004702
• Log P: 1.9508916
• Molar Refractivity: 79.1604 cm^3
• Polarizability: 29.219294 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -2.25
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3