N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase ID: 577106
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: c1(n(cnn1)CCCOC)C(Nc1c2c(nc(cc2C)C)ncn1)C
• Canonical SMILES: COCCCn1cnnc1C(Nc1ncnc2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C17H23N7O/c1-11-8-12(2)21-15-14(11)16(19-9-18-15)22-13(3)17-23-20-10-24(17)6-5-7-25-4/h8-10,13H,5-7H2,1-4H3,(H,18,19,21,22)
• InChIKey: AALTZUJHXIDMQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.10354
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.7589309
• LogD (pH = 7.4): 0.7684417
• Log P: 0.7685643
• Molar Refractivity: 100.7665 cm^3
• Polarizability: 36.346924 Å^3
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.53
• LOG S: -2.14
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 7