2-methyl-7-{3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 344210
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)CCc1nc(no1)c1cc(ccc1)C)CC2
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CCC(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C20H21N5O3/c1-12-4-3-5-14(10-12)19-23-17(28-24-19)6-7-18(26)25-9-8-15-16(11-25)21-13(2)22-20(15)27/h3-5,10H,6-9,11H2,1-2H3,(H,21,22,27)
• InChIKey: UVSNJIVGXHUWAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-7-{3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-methyl-7-{3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-methyl-7-{3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.222164
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6302673
• LogD (pH = 7.4): 1.6244167
• Log P: 1.6303456
• Molar Refractivity: 115.1527 cm^3
• Polarizability: 39.207592 Å^3
• Polar Surface Area: 100.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.53
• LOG S: -4.13
• Polar Surface Area: 104.98 Å^2
• Rotatable Bonds: 4