2-{4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl}-6-(2-methoxyethyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 474009
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1([nH]c(=O)cc(n1)CCOC)c1ccc(CN2CCN(C(=O)C)CCC2)cc1
• Canonical SMILES: COCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C21H28N4O3/c1-16(26)25-10-3-9-24(11-12-25)15-17-4-6-18(7-5-17)21-22-19(8-13-28-2)14-20(27)23-21/h4-7,14H,3,8-13,15H2,1-2H3,(H,22,23,27)
• InChIKey: NVYLZHYPLCLRNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl}-6-(2-methoxyethyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-{4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl}-6-(2-methoxyethyl)-3H-pyrimidin-4-one
• Synonyms: 2-{4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl}-6-(2-methoxyethyl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1007185
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1089978
• LogD (pH = 7.4): -0.36369297
• Log P: -0.014787843
• Molar Refractivity: 110.729 cm^3
• Polarizability: 41.60236 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.37
• LOG S: -2.99
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6