2-methyl-5-(2-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 791400
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Cc1cnc([nH]c1=O)C)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-16-22-14-18(21(27)23-16)13-20(26)25-11-6-9-19(15-25)24(2)12-10-17-7-4-3-5-8-17/h3-5,7-8,14,19H,6,9-13,15H2,1-2H3,(H,22,23,27)
• InChIKey: JJBXFWSENVTXJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(2-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-methyl-5-(2-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-2-oxoethyl)-3H-pyrimidin-4-one
• Synonyms: 2-methyl-5-(2-{3-[methyl(2-phenylethyl)amino]-1-piperidinyl}-2-oxoethyl)-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.426423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0347695
• LogD (pH = 7.4): -0.4307682
• Log P: 0.69722307
• Molar Refractivity: 106.1867 cm^3
• Polarizability: 40.846203 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.6
• LOG S: -3.25
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6