1-(2-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 514830
• Molecular Formular: C20H26FN5O
• Molecular Mass: 371.4517432
• Monoisotopic Mass: 371.2121387
• SMILES: n1c(N2CCN(Cc3cc(F)ccc3)CCC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H26FN5O/c21-17-4-1-3-16(13-17)14-24-8-2-9-25(12-11-24)20-22-7-5-19(23-20)26-10-6-18(27)15-26/h1,3-5,7,13,18,27H,2,6,8-12,14-15H2
• InChIKey: IEGMQQKNJMTTQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(2-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}pyrimidin-4-yl)pyrrolidin-3-ol
• Synonyms: 1-{2-[4-(3-fluorobenzyl)-1,4-diazepan-1-yl]-4-pyrimidinyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.829905
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.1437787
• LogD (pH = 7.4): 1.9833467
• Log P: 2.571421
• Molar Refractivity: 106.4424 cm^3
• Polarizability: 39.176125 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -2.73
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4