1-(4-{[(4-hydroxyphenyl)methyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase ID: 537673
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C21H21N5O2/c1-14(27)26-11-9-17-19(13-26)24-21(18-4-2-3-10-22-18)25-20(17)23-12-15-5-7-16(28)8-6-15/h2-8,10,28H,9,11-13H2,1H3,(H,23,24,25)
• InChIKey: MEDGJDUEKFNDEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(4-hydroxyphenyl)methyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[(4-hydroxyphenyl)methyl]amino}-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• Synonyms: 4-{[(7-acetyl-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.489113
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6153293
• LogD (pH = 7.4): 2.6133149
• Log P: 2.616842
• Molar Refractivity: 118.3066 cm^3
• Polarizability: 40.779972 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.72
• LOG S: -1.98
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 4