1-{4-[({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)methyl]piperidin-1-yl}-2-methylpropan-1-one

• ChemBase ID: 436690
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1CCN(C(=O)C(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CNc1ncnc2c1c(C)cc(n2)C)C(C)C
• InChI: InChI=1S/C19H27N5O/c1-12(2)19(25)24-7-5-15(6-8-24)10-20-17-16-13(3)9-14(4)23-18(16)22-11-21-17/h9,11-12,15H,5-8,10H2,1-4H3,(H,20,21,22,23)
• InChIKey: ULSBZGRKNGJXPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)methyl]piperidin-1-yl}-2-methylpropan-1-one
• IUPAC Traditional name: 1-{4-[({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)methyl]piperidin-1-yl}-2-methylpropan-1-one
• Synonyms: N-[(1-isobutyrylpiperidin-4-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.959211
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.191195
• LogD (pH = 7.4): 2.2021043
• Log P: 2.2022452
• Molar Refractivity: 102.0981 cm^3
• Polarizability: 38.043423 Å^3
• Polar Surface Area: 71.01 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: 2.11
• LOG S: -3.49
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4