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

• ChemBase ID: 603992
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c12c(ncnc1CNCC2)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: CC1(C)OCCC(C1)(CCNc1ncnc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-21(2)15-22(10-13-27-21,17-6-4-3-5-7-17)9-12-24-20-18-8-11-23-14-19(18)25-16-26-20/h3-7,16,23H,8-15H2,1-2H3,(H,24,25,26)
• InChIKey: JVVJCYQXZDKOCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.42789498
• LogD (pH = 7.4): 2.1443684
• Log P: 2.716085
• Molar Refractivity: 110.8636 cm^3
• Polarizability: 41.975613 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.04
• LOG S: -3.46
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 5