2-methyl-6-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 766510
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n12c(=O)c(C(=O)N3CCN(Cc4cnccc4)CCC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1cc2n(n1)c(=O)c(c[nH]2)C(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H22N6O2/c1-14-10-17-21-12-16(19(27)25(17)22-14)18(26)24-7-3-6-23(8-9-24)13-15-4-2-5-20-11-15/h2,4-5,10-12,21H,3,6-9,13H2,1H3
• InChIKey: DTOBKSWSTQUOQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 2-methyl-6-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 2-methyl-6-{[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.883345
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0775354
• LogD (pH = 7.4): -0.45549557
• Log P: -0.121530674
• Molar Refractivity: 102.4795 cm^3
• Polarizability: 38.25223 Å^3
• Polar Surface Area: 83.36 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: -1.15
• LOG S: -0.9
• Polar Surface Area: 86.6 Å^2
• Rotatable Bonds: 3