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

• ChemBase ID: 569882
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: c1(c2c(ncn1)CNCC2)NC(c1ccc(cc1)CCC)C
• Canonical SMILES: CCCc1ccc(cc1)C(Nc1ncnc2c1CCNC2)C
• InChI: InChI=1S/C18H24N4/c1-3-4-14-5-7-15(8-6-14)13(2)22-18-16-9-10-19-11-17(16)20-12-21-18/h5-8,12-13,19H,3-4,9-11H2,1-2H3,(H,20,21,22)
• InChIKey: PJNWKQSTUWPEIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 18.3558
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0541247
• LogD (pH = 7.4): 2.7702389
• Log P: 3.3402872
• Molar Refractivity: 92.5396 cm^3
• Polarizability: 34.653824 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.13
• LOG S: -3.03
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 5