N-(1-phenylbutyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 623035
• Molecular Formular: C17H22N4
• Molecular Mass: 282.38338
• Monoisotopic Mass: 282.18444672
• SMILES: c1(c2c(ncn1)CNCC2)NC(c1ccccc1)CCC
• Canonical SMILES: CCCC(c1ccccc1)Nc1ncnc2c1CCNC2
• InChI: InChI=1S/C17H22N4/c1-2-6-15(13-7-4-3-5-8-13)21-17-14-9-10-18-11-16(14)19-12-20-17/h3-5,7-8,12,15,18H,2,6,9-11H2,1H3,(H,19,20,21)
• InChIKey: WOYZTOFWSXILSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-phenylbutyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(1-phenylbutyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-(1-phenylbutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.167952
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6187283
• LogD (pH = 7.4): 2.3348298
• Log P: 2.9048195
• Molar Refractivity: 87.4214 cm^3
• Polarizability: 32.88887 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.67
• LOG S: -2.53
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 5