3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-1-{2-[(pyridin-3-yl)amino]ethyl}urea

• ChemBase ID: 834676
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)N(C)C)NC(=O)NCCNc1cnccc1)C
• Canonical SMILES: O=C(Nc1cc2c(cc1N(C)C)n(c(=O)n2C)C)NCCNc1cccnc1
• InChI: InChI=1S/C19H25N7O2/c1-24(2)15-11-17-16(25(3)19(28)26(17)4)10-14(15)23-18(27)22-9-8-21-13-6-5-7-20-12-13/h5-7,10-12,21H,8-9H2,1-4H3,(H2,22,23,27)
• InChIKey: PRFUJGYGIMRDAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-1-{2-[(pyridin-3-yl)amino]ethyl}urea
• IUPAC Traditional name: 3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl]-1-[2-(pyridin-3-ylamino)ethyl]urea
• Synonyms: N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]-N'-[2-(pyridin-3-ylamino)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.133865
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.25139797
• LogD (pH = 7.4): 0.52273536
• Log P: 0.5281195
• Molar Refractivity: 111.2175 cm^3
• Polarizability: 39.983307 Å^3
• Polar Surface Area: 92.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.29
• LOG S: -3.55
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 6