1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]urea

• ChemBase ID: 741345
• 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)NCc1n(C2CC2)cnc1)C
• Canonical SMILES: O=C(Nc1cc2c(cc1N(C)C)n(c(=O)n2C)C)NCc1cncn1C1CC1
• InChI: InChI=1S/C19H25N7O2/c1-23(2)15-8-17-16(24(3)19(28)25(17)4)7-14(15)22-18(27)21-10-13-9-20-11-26(13)12-5-6-12/h7-9,11-12H,5-6,10H2,1-4H3,(H2,21,22,27)
• InChIKey: COICWEAKEADVBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]urea
• IUPAC Traditional name: 1-[(3-cyclopropylimidazol-4-yl)methyl]-3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl]urea
• Synonyms: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-N'-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.103525
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.21659054
• LogD (pH = 7.4): 0.65583545
• Log P: 0.68653774
• Molar Refractivity: 108.6444 cm^3
• Polarizability: 39.44222 Å^3
• Polar Surface Area: 85.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.6
• LOG S: -2.51
• Polar Surface Area: 89.12 Å^2
• Rotatable Bonds: 5