(3S,4R)-3-benzyl-N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-methylpiperidin-4-amine

• ChemBase ID: 442079
• Molecular Formular: C22H27N5
• Molecular Mass: 361.48328
• Monoisotopic Mass: 361.22664589
• SMILES: c1(c2c(nc(cc2C)C)ncn1)N[C@H]1[C@H](CN(CC1)C)Cc1ccccc1
• Canonical SMILES: CN1CC[C@H]([C@H](C1)Cc1ccccc1)Nc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C22H27N5/c1-15-11-16(2)25-21-20(15)22(24-14-23-21)26-19-9-10-27(3)13-18(19)12-17-7-5-4-6-8-17/h4-8,11,14,18-19H,9-10,12-13H2,1-3H3,(H,23,24,25,26)/t18-,19+/m0/s1
• InChIKey: HOEGIIIRVVPBFP-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-benzyl-N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-methylpiperidin-4-amine
• IUPAC Traditional name: (3S,4R)-3-benzyl-N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-methylpiperidin-4-amine
• Synonyms: N-[(3S*,4R*)-3-benzyl-1-methylpiperidin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.923962
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14074326
• LogD (pH = 7.4): 1.7584639
• Log P: 3.3289242
• Molar Refractivity: 112.9199 cm^3
• Polarizability: 42.387043 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.5
• LOG S: -3.82
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4