2-(2-{[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino}ethyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 603594
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(nc2c(o1)cccc2)N1CCC(CC1)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNC1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H23N5O2/c1-13-12-18(25)23-17(21-13)6-9-20-14-7-10-24(11-8-14)19-22-15-4-2-3-5-16(15)26-19/h2-5,12,14,20H,6-11H2,1H3,(H,21,23,25)
• InChIKey: JNCYONPXQXXNAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino}ethyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(2-{[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino}ethyl)-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2-(2-{[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino}ethyl)-6-methylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.049922
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7973434
• LogD (pH = 7.4): -0.77545935
• Log P: 0.51693016
• Molar Refractivity: 100.0905 cm^3
• Polarizability: 38.81953 Å^3
• Polar Surface Area: 82.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.85
• LOG S: -3.36
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 5