N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide

• ChemBase ID: 419074
• Molecular Formular: C18H28N8O2
• Molecular Mass: 388.46732
• Monoisotopic Mass: 388.23352218
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCCn1c(=O)nc(cc1C)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H28N8O2/c1-13-4-7-24(8-5-13)11-16-21-22-23-26(16)12-17(27)19-6-9-25-15(3)10-14(2)20-18(25)28/h10,13H,4-9,11-12H2,1-3H3,(H,19,27)
• InChIKey: AKDDJRULWMVAOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide
• IUPAC Traditional name: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• Synonyms: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.003958
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.6861572
• LogD (pH = 7.4): -0.7780087
• Log P: -0.7367306
• Molar Refractivity: 119.2005 cm^3
• Polarizability: 39.732494 Å^3
• Polar Surface Area: 108.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.41
• LOG S: -2.99
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 7