3-(1-hydroxyhexan-2-yl)-3H,4H-pyrido[4,3-d]pyrimidin-4-one

• ChemBase ID: 573756
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: n1(c(=O)c2c(nc1)ccnc2)C(CO)CCCC
• Canonical SMILES: CCCCC(n1cnc2c(c1=O)cncc2)CO
• InChI: InChI=1S/C13H17N3O2/c1-2-3-4-10(8-17)16-9-15-12-5-6-14-7-11(12)13(16)18/h5-7,9-10,17H,2-4,8H2,1H3
• InChIKey: XTAYKUBJGRCPMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-hydroxyhexan-2-yl)-3H,4H-pyrido[4,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(1-hydroxyhexan-2-yl)pyrido[4,3-d]pyrimidin-4-one
• Synonyms: 3-[1-(hydroxymethyl)pentyl]pyrido[4,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.078284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8676175
• LogD (pH = 7.4): 0.8688623
• Log P: 0.8688782
• Molar Refractivity: 70.0763 cm^3
• Polarizability: 25.7712 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -1.69
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5