4-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-3,4-dihydrophthalazine-1-carboxamide

• ChemBase ID: 614409
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H20N6O2/c26-17-15-7-2-1-6-14(15)16(23-24-17)18(27)22-11-13-5-3-10-25(12-13)19-20-8-4-9-21-19/h1-2,4,6-9,13H,3,5,10-12H2,(H,22,27)(H,24,26)
• InChIKey: UAVOPRFVTOPTSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-3,4-dihydrophthalazine-1-carboxamide
• IUPAC Traditional name: 4-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-3H-phthalazine-1-carboxamide
• Synonyms: 4-oxo-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-3,4-dihydrophthalazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.811046
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3844832
• LogD (pH = 7.4): 1.3865436
• Log P: 1.3867211
• Molar Refractivity: 101.7892 cm^3
• Polarizability: 37.331203 Å^3
• Polar Surface Area: 99.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.73
• LOG S: -3.33
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 4