[(2S,4R)-4-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)-1-methylpyrrolidin-2-yl]methanol

• ChemBase ID: 471927
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: c1(c2c(nc(cc2C)C)ncn1)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)Nc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C15H21N5O/c1-9-4-10(2)18-14-13(9)15(17-8-16-14)19-11-5-12(7-21)20(3)6-11/h4,8,11-12,21H,5-7H2,1-3H3,(H,16,17,18,19)/t11-,12+/m1/s1
• InChIKey: UWAHUHBLVODDKU-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R)-4-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)-1-methylpyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R)-4-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)-1-methylpyrrolidin-2-yl]methanol
• Synonyms: {(2S,4R)-4-[(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)amino]-1-methylpyrrolidin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.107927
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2005994
• LogD (pH = 7.4): -0.43358368
• Log P: 0.58093333
• Molar Refractivity: 84.9046 cm^3
• Polarizability: 31.614767 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.8
• LOG S: -0.97
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3