1-[3-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)propyl]piperidine-4-carboxamide

• ChemBase ID: 574324
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCCN1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)CCCNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C18H26N6O/c1-12-10-13(2)23-18-15(12)17(21-11-22-18)20-6-3-7-24-8-4-14(5-9-24)16(19)25/h10-11,14H,3-9H2,1-2H3,(H2,19,25)(H,20,21,22,23)
• InChIKey: NMMIMBOYTOQAIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.415415
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6473525
• LogD (pH = 7.4): -1.0752211
• Log P: 0.5891942
• Molar Refractivity: 101.445 cm^3
• Polarizability: 37.72942 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.56
• LOG S: -2.17
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 6