5,7-dimethyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]pyrido[2,3-d]pyrimidin-4-amine

• ChemBase ID: 437675
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(c2c(nc(cc2C)C)ncn1)N[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C18H25N5O/c1-12-8-13(2)21-17-16(12)18(20-11-19-17)22-14-9-24-10-15(14)23-6-4-3-5-7-23/h8,11,14-15H,3-7,9-10H2,1-2H3,(H,19,20,21,22)/t14-,15-/m0/s1
• InChIKey: XUFSSSIPJYTDNK-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]pyrido[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5,7-dimethyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]pyrido[2,3-d]pyrimidin-4-amine
• Synonyms: 5,7-dimethyl-N-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]pyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.847696
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.64886194
• LogD (pH = 7.4): 1.125737
• Log P: 2.0144663
• Molar Refractivity: 96.9324 cm^3
• Polarizability: 36.483604 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -2.65
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 3