7-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 391132
• Molecular Formular: C16H16N6O3
• Molecular Mass: 340.33664
• Monoisotopic Mass: 340.1283884
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C16H16N6O3/c23-4-2-10-5-17-14-12(6-20-22(14)7-10)16(25)21-3-1-11-13(8-21)18-9-19-15(11)24/h5-7,9,23H,1-4,8H2,(H,18,19,24)
• InChIKey: JALHHHMLOHNGIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-{[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.365077
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4898078
• LogD (pH = 7.4): -1.4938937
• Log P: -1.4897487
• Molar Refractivity: 100.8025 cm^3
• Polarizability: 32.699177 Å^3
• Polar Surface Area: 112.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -3.73
• LOG S: 0.19
• Polar Surface Area: 116.48 Å^2
• Rotatable Bonds: 3