2-{6-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethan-1-amine

• ChemBase ID: 576554
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(nc(nc(c1)CCN)C)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCN(CC1)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C19H25N5O2/c1-14-21-16(7-8-20)13-18(22-14)23-9-11-24(12-10-23)19(25)15-3-5-17(26-2)6-4-15/h3-6,13H,7-12,20H2,1-2H3
• InChIKey: OGBUHZQMDSKPTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethan-1-amine
• IUPAC Traditional name: 2-{6-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethanamine
• Synonyms: (2-{6-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8034328
• LogD (pH = 7.4): -0.5999611
• Log P: 1.5394812
• Molar Refractivity: 102.1944 cm^3
• Polarizability: 38.15699 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.06
• LOG S: -3.05
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 5