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

• ChemBase ID: 315071
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: n12c(=O)c(C(=O)N3CCN(Cc4sccc4)CCC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1cc2n(n1)c(=O)c(c[nH]2)C(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H21N5O2S/c1-13-10-16-19-11-15(18(25)23(16)20-13)17(24)22-6-3-5-21(7-8-22)12-14-4-2-9-26-14/h2,4,9-11,19H,3,5-8,12H2,1H3
• InChIKey: IBHKWQYPFOHAFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.883754
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4536624
• LogD (pH = 7.4): 0.30983806
• Log P: 1.0090231
• Molar Refractivity: 101.5263 cm^3
• Polarizability: 37.827023 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.02
• LOG S: -3.23
• Polar Surface Area: 73.71 Å^2
• Rotatable Bonds: 3