N-(oxan-2-ylmethyl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 749682
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)NCC1OCCCC1
• Canonical SMILES: C1CCC(OC1)CNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-2-6-14(7-3-1)18-22-17-13-20-10-9-16(17)19(23-18)21-12-15-8-4-5-11-24-15/h1-3,6-7,15,20H,4-5,8-13H2,(H,21,22,23)
• InChIKey: DEIWBRJRVAJMSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-2-ylmethyl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(oxan-2-ylmethyl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: 2-phenyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.055506
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.47678465
• LogD (pH = 7.4): 2.2322612
• Log P: 3.0330303
• Molar Refractivity: 107.5318 cm^3
• Polarizability: 37.21111 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -1.65
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 4