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

• ChemBase ID: 446853
• Molecular Formular: C14H23N5
• Molecular Mass: 261.36592
• Monoisotopic Mass: 261.19534576
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C14H23N5/c1-2-16-14-17-5-10(6-18-14)7-19-8-12(11-3-4-11)13(15)9-19/h5-6,11-13H,2-4,7-9,15H2,1H3,(H,16,17,18)/t12-,13+/m1/s1
• InChIKey: NLKBDBMVSXVDCA-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.007002
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.40814
• LogD (pH = 7.4): -1.8185012
• Log P: 0.3979078
• Molar Refractivity: 78.4336 cm^3
• Polarizability: 29.685663 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.42
• LOG S: -0.46
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5