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

• ChemBase ID: 569649
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCC(O)CO
• Canonical SMILES: OCC(CNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1)O
• InChI: InChI=1S/C17H21N5O3/c1-11(24)22-7-5-13-15(9-22)20-17(14-4-2-3-6-18-14)21-16(13)19-8-12(25)10-23/h2-4,6,12,23,25H,5,7-10H2,1H3,(H,19,20,21)
• InChIKey: KZLAAQLLDTZMAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.991643
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.15424544
• LogD (pH = 7.4): -0.15274712
• Log P: -0.15272787
• Molar Refractivity: 103.9679 cm^3
• Polarizability: 35.53604 Å^3
• Polar Surface Area: 111.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.11
• LOG S: -2.06
• Polar Surface Area: 111.47 Å^2
• Rotatable Bonds: 5