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

• ChemBase ID: 824728
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC1CCN(c2ncncc2CCC)CC1
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C20H26N6O/c1-2-3-15-12-21-13-23-19(15)26-8-6-16(7-9-26)22-11-14-4-5-17-18(10-14)25-20(27)24-17/h4-5,10,12-13,16,22H,2-3,6-9,11H2,1H3,(H2,24,25,27)
• InChIKey: FXPZXKLDMPREPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-({[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-({[1-(5-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): -0.61888283
• LogD (pH = 7.4): 0.6007366
• Log P: 2.6951904
• Molar Refractivity: 110.4134 cm^3
• Polarizability: 39.991493 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: 2.08
• LOG S: -3.65
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 6