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

• ChemBase ID: 326443
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)C(N1CCCC1)c1cnccc1)CC2
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C19H23N5O2/c1-13-21-16-12-24(10-6-15(16)18(25)22-13)19(26)17(23-8-2-3-9-23)14-5-4-7-20-11-14/h4-5,7,11,17H,2-3,6,8-10,12H2,1H3,(H,21,22,25)
• InChIKey: HQLKNEIAVPAPQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.228981
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.395389
• LogD (pH = 7.4): -0.7973409
• Log P: -0.6038886
• Molar Refractivity: 98.507 cm^3
• Polarizability: 37.461754 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.5
• LOG S: -0.9
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3