N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase ID: 630309
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C21H28N4O2/c1-16-14-17(2)25(21(27)23-16)13-10-22-20(26)19-8-6-18(7-9-19)15-24-11-4-3-5-12-24/h6-9,14H,3-5,10-13,15H2,1-2H3,(H,22,26)
• InChIKey: MMHBAQXYPRRBBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• Synonyms: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-4-(1-piperidinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.918378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4711279
• LogD (pH = 7.4): 0.14546072
• Log P: 1.7032176
• Molar Refractivity: 109.0199 cm^3
• Polarizability: 40.70026 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: 1.07
• LOG S: -2.8
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6