5-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 637655
• Molecular Formular: C12H19N5
• Molecular Mass: 233.31276
• Monoisotopic Mass: 233.16404563
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)Cc1cnc(nc1)N
• Canonical SMILES: Nc1ncc(cn1)CN1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C12H19N5/c13-11-7-17(6-10(11)9-1-2-9)5-8-3-15-12(14)16-4-8/h3-4,9-11H,1-2,5-7,13H2,(H2,14,15,16)/t10-,11+/m1/s1
• InChIKey: GPMQVAPROIMHCJ-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: 5-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}pyrimidin-2-amine
• Synonyms: 5-{[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]methyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.580513
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.0727615
• LogD (pH = 7.4): -2.4778419
• Log P: -0.26060423
• Molar Refractivity: 68.1916 cm^3
• Polarizability: 26.001787 Å^3
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.55
• LOG S: 0.57
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 3