2-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1,4-diazepan-6-yl]acetic acid

• ChemBase ID: 323117
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c12c(cnn1cc(cn2)CN1CC(CC(=O)O)CNCC1)c1ccccc1
• Canonical SMILES: OC(=O)CC1CNCCN(C1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c26-19(27)8-15-9-21-6-7-24(12-15)13-16-10-22-20-18(11-23-25(20)14-16)17-4-2-1-3-5-17/h1-5,10-11,14-15,21H,6-9,12-13H2,(H,26,27)
• InChIKey: QIGZIWKBYRJNOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1,4-diazepan-6-yl]acetic acid
• IUPAC Traditional name: [1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1,4-diazepan-6-yl]acetic acid
• Synonyms: {1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1,4-diazepan-6-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Log P: -1.1374065
• Molar Refractivity: 113.7561 cm^3
• Polarizability: 40.903053 Å^3
• Polar Surface Area: 82.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.594903
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3411443
• LogD (pH = 7.4): -1.1933177

供应商提供(Chembridge)

• Log P: 0.3
• LOG S: -4.19
• Polar Surface Area: 82.76 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2