2-[(2-hydroxy-2-phenylethyl)amino]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 346959
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: [nH]1c(=O)c2c(nc1NCC(c1ccccc1)O)CNCC2
• Canonical SMILES: OC(c1ccccc1)CNc1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C15H18N4O2/c20-13(10-4-2-1-3-5-10)9-17-15-18-12-8-16-7-6-11(12)14(21)19-15/h1-5,13,16,20H,6-9H2,(H2,17,18,19,21)
• InChIKey: OJNLLFNCOYAZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxy-2-phenylethyl)amino]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-[(2-hydroxy-2-phenylethyl)amino]-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-[(2-hydroxy-2-phenylethyl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.107393
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.6470068
• LogD (pH = 7.4): -0.9305715
• Log P: -0.32270998
• Molar Refractivity: 79.9186 cm^3
• Polarizability: 30.422802 Å^3
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.37
• LOG S: -2.28
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 4