N-(2-phenoxyethyl)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 618266
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: n1c(nc2c(c1NCCOc1ccccc1)CCNC2)c1ncccc1
• Canonical SMILES: c1ccc(cc1)OCCNc1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C20H21N5O/c1-2-6-15(7-3-1)26-13-12-23-19-16-9-11-21-14-18(16)24-20(25-19)17-8-4-5-10-22-17/h1-8,10,21H,9,11-14H2,(H,23,24,25)
• InChIKey: MNXHLDKBMYGWLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenoxyethyl)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(2-phenoxyethyl)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-(2-phenoxyethyl)-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.962055
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.51627773
• LogD (pH = 7.4): 2.2710712
• Log P: 3.0480623
• Molar Refractivity: 112.6994 cm^3
• Polarizability: 39.266235 Å^3
• Polar Surface Area: 71.96 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: 1.52
• LOG S: -2.02
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 6