6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-N-(propan-2-yl)pyrimidin-4-amine

• ChemBase ID: 694704
• Molecular Formular: C14H23N5
• Molecular Mass: 261.36592
• Monoisotopic Mass: 261.19534576
• SMILES: N1(c2cc(ncn2)NC(C)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: CC(Nc1ncnc(c1)N1C[C@@H]([C@H](C1)N)C1CC1)C
• InChI: InChI=1S/C14H23N5/c1-9(2)18-13-5-14(17-8-16-13)19-6-11(10-3-4-10)12(15)7-19/h5,8-12H,3-4,6-7,15H2,1-2H3,(H,16,17,18)/t11-,12+/m1/s1
• InChIKey: LBKBVVAUXCMBMX-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7327852
• LogD (pH = 7.4): -0.95766217
• Log P: 1.491259
• Molar Refractivity: 79.4193 cm^3
• Polarizability: 29.292112 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -2.14
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4