2-methyl-5-(4-phenylazepane-1-carbonyl)pyrimidin-4-ol

• ChemBase ID: 730081
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c1(C(=O)N2CCC(c3ccccc3)CCC2)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C18H21N3O2/c1-13-19-12-16(17(22)20-13)18(23)21-10-5-8-15(9-11-21)14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11H2,1H3,(H,19,20,22)
• InChIKey: VAUMEZXHHCTWAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(4-phenylazepane-1-carbonyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-5-(4-phenylazepane-1-carbonyl)pyrimidin-4-ol
• Synonyms: 2-methyl-5-[(4-phenylazepan-1-yl)carbonyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.940717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4811182
• LogD (pH = 7.4): 3.481002
• Log P: 3.4811237
• Molar Refractivity: 89.8995 cm^3
• Polarizability: 33.663807 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -2.95
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2