5-({[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 624106
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(NCc2cc3[nH]c(=O)[nH]c3cc2)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C21H28N6O/c1-3-4-19-23-14(2)11-20(26-19)27-9-7-16(8-10-27)22-13-15-5-6-17-18(12-15)25-21(28)24-17/h5-6,11-12,16,22H,3-4,7-10,13H2,1-2H3,(H2,24,25,28)
• InChIKey: YBLDJEDFFQCFIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-({[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-({[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.705478
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2044069
• LogD (pH = 7.4): 1.1804174
• Log P: 3.3789241
• Molar Refractivity: 114.614 cm^3
• Polarizability: 41.754253 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.36
• LOG S: -3.99
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 6