7-(4-chloro-1H-indole-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 319573
• Molecular Formular: C16H13ClN4O2
• Molecular Mass: 328.75302
• Monoisotopic Mass: 328.07270336
• SMILES: c1(cc2c([nH]1)cccc2Cl)C(=O)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2Cl)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C16H13ClN4O2/c17-11-2-1-3-12-10(11)6-13(20-12)16(23)21-5-4-9-14(7-21)18-8-19-15(9)22/h1-3,6,8,20H,4-5,7H2,(H,18,19,22)
• InChIKey: JBKSVSMMVCNZQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-chloro-1H-indole-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-(4-chloro-1H-indole-2-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-[(4-chloro-1H-indol-2-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.364043
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9319626
• LogD (pH = 7.4): 0.927866
• Log P: 0.9320208
• Molar Refractivity: 87.2848 cm^3
• Polarizability: 33.392464 Å^3
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.06
• LOG S: -2.86
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 1