[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 430428
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C19H28N6O2/c1-14-17(9-20-18-3-4-21-25(14)18)19(27)24-11-15(16(12-24)13-26)10-23-7-5-22(2)6-8-23/h3-4,9,15-16,26H,5-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: AZBHYZMODZOGAB-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.8147626
• LogD (pH = 7.4): -2.060317
• Log P: -0.9481082
• Molar Refractivity: 115.716 cm^3
• Polarizability: 39.479767 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.03
• LOG S: -1.49
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 4