1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-N-ethylpyrrolidine-3-carboxamide

• ChemBase ID: 362382
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c12c(N3CC(C(=O)NCC)CC3)ncnc1nc(cc2C)C
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C16H21N5O/c1-4-17-16(22)12-5-6-21(8-12)15-13-10(2)7-11(3)20-14(13)18-9-19-15/h7,9,12H,4-6,8H2,1-3H3,(H,17,22)
• InChIKey: QCGWQHLSMYZJQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-N-ethylpyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-N-ethylpyrrolidine-3-carboxamide
• Synonyms: 1-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-N-ethylpyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2988615
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.429383
• LogD (pH = 7.4): 1.437573
• Log P: 1.4376785
• Molar Refractivity: 87.6856 cm^3
• Polarizability: 32.52037 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.09
• LOG S: -2.77
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3