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

• ChemBase ID: 414509
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(c1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1)C)O
• InChI: InChI=1S/C18H23N5O3/c1-12(25)23-8-6-14-16(10-23)20-17(15-5-3-4-7-19-15)21-18(14)22(2)9-13(26)11-24/h3-5,7,13,24,26H,6,8-11H2,1-2H3
• InChIKey: GHYMDMZOXUUYCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2,3-dihydroxypropyl)(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-[(2,3-dihydroxypropyl)(methyl)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)(methyl)amino]propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9848995
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.49181485
• LogD (pH = 7.4): 0.49304774
• Log P: 0.4930636
• Molar Refractivity: 108.2027 cm^3
• Polarizability: 37.371254 Å^3
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.83
• LOG S: -2.41
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 5