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

• ChemBase ID: 848326
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: [nH]1c(=O)c2c(nc1NCC(COc1cc(OC)ccc1)O)CNCC2
• Canonical SMILES: COc1cccc(c1)OCC(CNc1nc2CNCCc2c(=O)[nH]1)O
• InChI: InChI=1S/C17H22N4O4/c1-24-12-3-2-4-13(7-12)25-10-11(22)8-19-17-20-15-9-18-6-5-14(15)16(23)21-17/h2-4,7,11,18,22H,5-6,8-10H2,1H3,(H2,19,20,21,23)
• InChIKey: DUFAPACPDRAFPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.107666
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.8837533
• LogD (pH = 7.4): -1.1686627
• Log P: -0.5606373
• Molar Refractivity: 92.3214 cm^3
• Polarizability: 35.49988 Å^3
• Polar Surface Area: 104.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.12
• LOG S: -2.93
• Polar Surface Area: 108.5 Å^2
• Rotatable Bonds: 7