[(2S,4R)-4-(dimethylamino)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-2-yl]methanol

• ChemBase ID: 468750
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c12c(cnn1cc(cn2)CN1C[C@@H](C[C@H]1CO)N(C)C)c1ccccc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1cnc2n(c1)ncc2c1ccccc1)N(C)C
• InChI: InChI=1S/C20H25N5O/c1-23(2)17-8-18(14-26)24(13-17)11-15-9-21-20-19(10-22-25(20)12-15)16-6-4-3-5-7-16/h3-7,9-10,12,17-18,26H,8,11,13-14H2,1-2H3/t17-,18+/m1/s1
• InChIKey: QFLXTVVMDYZNQL-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R)-4-(dimethylamino)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R)-4-(dimethylamino)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-2-yl]methanol
• Synonyms: {(2S,4R)-4-(dimethylamino)-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.109131
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7569795
• LogD (pH = 7.4): -0.2167528
• Log P: 1.5781062
• Molar Refractivity: 114.0007 cm^3
• Polarizability: 41.037815 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.82
• LOG S: -1.46
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 5