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

• ChemBase ID: 490392
• Molecular Formular: C16H21N7
• Molecular Mass: 311.38484
• Monoisotopic Mass: 311.18584371
• SMILES: n1c(n(nc1C)CCCNc1c2c(nc(cc2C)C)ncn1)C
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCCCn1nc(nc1C)C
• InChI: InChI=1S/C16H21N7/c1-10-8-11(2)20-16-14(10)15(18-9-19-16)17-6-5-7-23-13(4)21-12(3)22-23/h8-9H,5-7H2,1-4H3,(H,17,18,19,20)
• InChIKey: QNBQJXPIQFLWFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.060112
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6604005
• LogD (pH = 7.4): 1.6723125
• Log P: 1.6724662
• Molar Refractivity: 104.4534 cm^3
• Polarizability: 33.63999 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: 0.84
• LOG S: -2.19
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 5