[(3R,4R)-1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 344507
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCCC2)cc(nc1c1ccccc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-16-11-20(23-21(22-16)17-7-3-2-4-8-17)25-13-18(19(14-25)15-26)12-24-9-5-6-10-24/h2-4,7-8,11,18-19,26H,5-6,9-10,12-15H2,1H3/t18-,19-/m1/s1
• InChIKey: HBCRJCDJOUGKOG-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417404
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2596277
• LogD (pH = 7.4): 0.81625694
• Log P: 2.9098089
• Molar Refractivity: 116.8788 cm^3
• Polarizability: 40.829483 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -2.44
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5