[(2S,4R)-4-{[2-amino-6-(propan-2-yl)pyrimidin-4-yl]amino}-1-methylpyrrolidin-2-yl]methanol

• ChemBase ID: 387505
• Molecular Formular: C13H23N5O
• Molecular Mass: 265.35462
• Monoisotopic Mass: 265.19026038
• SMILES: n1c(cc(nc1N)C(C)C)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)Nc1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C13H23N5O/c1-8(2)11-5-12(17-13(14)16-11)15-9-4-10(7-19)18(3)6-9/h5,8-10,19H,4,6-7H2,1-3H3,(H3,14,15,16,17)/t9-,10+/m1/s1
• InChIKey: IQWQJJBFHLMIAZ-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R)-4-{[2-amino-6-(propan-2-yl)pyrimidin-4-yl]amino}-1-methylpyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R)-4-[(2-amino-6-isopropylpyrimidin-4-yl)amino]-1-methylpyrrolidin-2-yl]methanol
• Synonyms: {(2S,4R)-4-[(2-amino-6-isopropylpyrimidin-4-yl)amino]-1-methylpyrrolidin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.104642
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.7181568
• LogD (pH = 7.4): -0.69838506
• Log P: 0.67823493
• Molar Refractivity: 78.2171 cm^3
• Polarizability: 28.73382 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.71
• LOG S: -0.06
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 4