1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol

• ChemBase ID: 823747
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(nc(cc(n1)C)NC)N1CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCN(CC(C1)O)Cc1ccccc1
• InChI: InChI=1S/C18H25N5O/c1-14-10-17(19-2)21-18(20-14)23-9-8-22(12-16(24)13-23)11-15-6-4-3-5-7-15/h3-7,10,16,24H,8-9,11-13H2,1-2H3,(H,19,20,21)
• InChIKey: MLWKDSVPCWSWFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
• Synonyms: 1-benzyl-4-[4-methyl-6-(methylamino)-2-pyrimidinyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496232
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9676565
• LogD (pH = 7.4): 1.0035788
• Log P: 1.9764289
• Molar Refractivity: 98.8209 cm^3
• Polarizability: 36.476074 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.25
• LOG S: -3.35
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 4