N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 664180
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1nc2c(cn1)CCC2
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C19H19N5O2/c1-12-14-6-2-3-7-15(14)19(26)24(23-12)11-18(25)21-10-17-20-9-13-5-4-8-16(13)22-17/h2-3,6-7,9H,4-5,8,10-11H2,1H3,(H,21,25)
• InChIKey: KBIHWFJJDVMYAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC Traditional name: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• Synonyms: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.404612
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2238567
• LogD (pH = 7.4): 1.2238749
• Log P: 1.2238791
• Molar Refractivity: 96.9415 cm^3
• Polarizability: 36.03017 Å^3
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.65
• LOG S: -2.3
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 4