6-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}pyrimidin-4-amine

• ChemBase ID: 536818
• Molecular Formular: C19H26FN5
• Molecular Mass: 343.4416432
• Monoisotopic Mass: 343.21722408
• SMILES: N1(C(CN(c2cc(ncn2)N)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)c1ncnc(c1)N)C
• InChI: InChI=1S/C19H26FN5/c1-14(2)17-12-25(19-10-18(21)22-13-23-19)9-3-8-24(17)11-15-4-6-16(20)7-5-15/h4-7,10,13-14,17H,3,8-9,11-12H2,1-2H3,(H2,21,22,23)
• InChIKey: JFQOQECGUNSBSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}pyrimidin-4-amine
• IUPAC Traditional name: 6-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}pyrimidin-4-amine
• Synonyms: 6-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5788472
• LogD (pH = 7.4): 2.0903137
• Log P: 3.596093
• Molar Refractivity: 101.6372 cm^3
• Polarizability: 37.423656 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.34
• LOG S: -3.55
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4