3-[(1-phenylcyclohexyl)methyl]-3H,4H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 362664
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: n1(c(=O)c2c(nc1)cncc2)CC1(c2ccccc2)CCCCC1
• Canonical SMILES: O=c1n(cnc2c1ccnc2)CC1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C20H21N3O/c24-19-17-9-12-21-13-18(17)22-15-23(19)14-20(10-5-2-6-11-20)16-7-3-1-4-8-16/h1,3-4,7-9,12-13,15H,2,5-6,10-11,14H2
• InChIKey: JJXGQVLEZNDZOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-phenylcyclohexyl)methyl]-3H,4H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 3-[(1-phenylcyclohexyl)methyl]pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 3-[(1-phenylcyclohexyl)methyl]pyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3553505
• LogD (pH = 7.4): 3.3568149
• Log P: 3.3568335
• Molar Refractivity: 95.8773 cm^3
• Polarizability: 35.841858 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.65
• LOG S: -4.64
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3