7-(3-chlorothiophene-2-carbonyl)-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 709871
• Molecular Formular: C17H13ClN4O2S
• Molecular Mass: 372.82872
• Monoisotopic Mass: 372.04477436
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)c1c(ccs1)Cl)CC2
• Canonical SMILES: Clc1ccsc1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C17H13ClN4O2S/c18-11-5-8-25-14(11)17(24)22-7-4-10-13(9-22)20-15(21-16(10)23)12-3-1-2-6-19-12/h1-3,5-6,8H,4,7,9H2,(H,20,21,23)
• InChIKey: JPHZQKKLFRGAIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorothiophene-2-carbonyl)-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-(3-chlorothiophene-2-carbonyl)-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-[(3-chloro-2-thienyl)carbonyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8961239
• LogD (pH = 7.4): 1.8638753
• Log P: 1.8971901
• Molar Refractivity: 95.8428 cm^3
• Polarizability: 35.642097 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.441442

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -4.1
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2