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

• ChemBase ID: 605319
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C20H25N5O/c1-14-6-5-10-25(12-14)20-16-8-11-24(15(2)26)13-18(16)22-19(23-20)17-7-3-4-9-21-17/h3-4,7,9,14H,5-6,8,10-13H2,1-2H3
• InChIKey: XUDNPOBAKQVVLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.991223
• LogD (pH = 7.4): 2.992441
• Log P: 2.9924564
• Molar Refractivity: 112.5615 cm^3
• Polarizability: 39.063393 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.89
• LOG S: -3.38
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2