1-(2-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase ID: 366451
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: c1(nc(c(cn1)C(=O)C)C)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)c1ncc(c(n1)C)C(=O)C)C
• InChI: InChI=1S/C16H26N4O2/c1-12-14(13(2)21)10-17-15(18-12)20-8-5-6-16(22,7-9-20)11-19(3)4/h10,22H,5-9,11H2,1-4H3
• InChIKey: VZODOJOHODKAPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-4-methylpyrimidin-5-yl)ethanone
• Synonyms: 1-(2-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-4-methylpyrimidin-5-yl)ethanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.3
• LOG S: -1.43

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Polarizability: 33.180042 Å^3
• Polar Surface Area: 69.56 Å^2
• Acid pKa: 14.352068
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.071619
• LogD (pH = 7.4): -1.7520056
• Log P: 0.30341852
• Molar Refractivity: 88.3688 cm^3