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

• ChemBase ID: 435857
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)C(n1cccc1)(C)C)CC2
• Canonical SMILES: O=C(C(n1cccc1)(C)C)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C20H21N5O2/c1-20(2,25-10-3-4-11-25)19(27)24-12-7-15-16(13-24)22-17(23-18(15)26)14-5-8-21-9-6-14/h3-6,8-11H,7,12-13H2,1-2H3,(H,22,23,26)
• InChIKey: RXXIATFCCASQPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.994257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1149758
• LogD (pH = 7.4): 1.1101863
• Log P: 1.1199044
• Molar Refractivity: 102.2112 cm^3
• Polarizability: 38.428547 Å^3
• Polar Surface Area: 79.59 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: 1.83
• LOG S: -3.41
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 3