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

• ChemBase ID: 606991
• Molecular Formular: C16H16N6O2
• Molecular Mass: 324.33724
• Monoisotopic Mass: 324.13347378
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C16H16N6O2/c1-21-5-2-3-14(21)11-7-12(20-19-11)16(24)22-6-4-10-13(8-22)17-9-18-15(10)23/h2-3,5,7,9H,4,6,8H2,1H3,(H,19,20)(H,17,18,23)
• InChIKey: PGWXIBNWLSCTGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.052003
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21009631
• LogD (pH = 7.4): -0.21893154
• Log P: -0.2099649
• Molar Refractivity: 89.3781 cm^3
• Polarizability: 33.532944 Å^3
• Polar Surface Area: 95.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.26
• LOG S: -1.8
• Polar Surface Area: 99.67 Å^2
• Rotatable Bonds: 2