5,7-dimethyl-N-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine

• ChemBase ID: 769134
• Molecular Formular: C16H21N7
• Molecular Mass: 311.38484
• Monoisotopic Mass: 311.18584371
• SMILES: c1(n(cnn1)CCC)C(Nc1c2c(nc(cc2C)C)ncn1)C
• Canonical SMILES: CCCn1cnnc1C(Nc1ncnc2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C16H21N7/c1-5-6-23-9-19-22-16(23)12(4)21-15-13-10(2)7-11(3)20-14(13)17-8-18-15/h7-9,12H,5-6H2,1-4H3,(H,17,18,20,21)
• InChIKey: SURPVYZPUQZTDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-N-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5,7-dimethyl-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine
• Synonyms: 5,7-dimethyl-N-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.103541
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6252768
• LogD (pH = 7.4): 1.6347878
• Log P: 1.6349105
• Molar Refractivity: 94.1302 cm^3
• Polarizability: 33.80383 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -2.63
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 5