7-[2-(3-acetyl-1H-indol-1-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 541252
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)N1Cc2c(c(=O)[nH]cn2)CC1)C
• Canonical SMILES: O=C(C(n1cc(c2c1cccc2)C(=O)C)C)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C20H20N4O3/c1-12(24-9-16(13(2)25)14-5-3-4-6-18(14)24)20(27)23-8-7-15-17(10-23)21-11-22-19(15)26/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,21,22,26)
• InChIKey: RIYIMDVLUDSZGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.365081
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5783982
• LogD (pH = 7.4): 0.57431823
• Log P: 0.5784632
• Molar Refractivity: 101.2243 cm^3
• Polarizability: 39.132824 Å^3
• Polar Surface Area: 83.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.73
• LOG S: -2.48
• Polar Surface Area: 88.06 Å^2
• Rotatable Bonds: 3