5-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 489526
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(C(=O)N2CCc3n(c(nn3)CCc3ccccc3)CC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C(c1cnc[nH]c1=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C19H20N6O2/c26-18-15(12-20-13-21-18)19(27)24-9-8-17-23-22-16(25(17)11-10-24)7-6-14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,20,21,26)
• InChIKey: YPZOBUMHDLXMDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-3H-pyrimidin-4-one
• Synonyms: 5-{[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]carbonyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.153479
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.07910583
• LogD (pH = 7.4): 0.07299647
• Log P: 0.07972491
• Molar Refractivity: 101.0504 cm^3
• Polarizability: 37.43548 Å^3
• Polar Surface Area: 92.48 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: -0.87
• LOG S: -2.42
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 4