2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 383333
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: c1(CC(=O)N2CCN(Cc3sccc3)CCC2)c(nc(nc1C)N)C
• Canonical SMILES: Nc1nc(C)c(c(n1)C)CC(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H25N5OS/c1-13-16(14(2)21-18(19)20-13)11-17(24)23-7-4-6-22(8-9-23)12-15-5-3-10-25-15/h3,5,10H,4,6-9,11-12H2,1-2H3,(H2,19,20,21)
• InChIKey: OMCAYTDAFSNDOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 4,6-dimethyl-5-{2-oxo-2-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]ethyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.973192
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6320775
• LogD (pH = 7.4): 0.2845679
• Log P: 0.9849275
• Molar Refractivity: 101.8929 cm^3
• Polarizability: 38.198353 Å^3
• Polar Surface Area: 75.35 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: 1.36
• LOG S: -2.98
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4