2-methyl-7-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 522744
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1Cc2c(c(=O)[nH]c(n2)C)CC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C17H17N5O3/c1-9-3-4-15(25-9)12-7-13(21-20-12)17(24)22-6-5-11-14(8-22)18-10(2)19-16(11)23/h3-4,7H,5-6,8H2,1-2H3,(H,20,21)(H,18,19,23)
• InChIKey: REKXZTOTMZGJBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-7-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-methyl-7-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-methyl-7-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.554848
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1253889
• LogD (pH = 7.4): -0.15341435
• Log P: -0.12501952
• Molar Refractivity: 91.8762 cm^3
• Polarizability: 34.570576 Å^3
• Polar Surface Area: 103.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.02
• LOG S: -2.97
• Polar Surface Area: 107.88 Å^2
• Rotatable Bonds: 2