3,3-dimethyl-1-(2-oxo-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)urea

• ChemBase ID: 841729
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)CNC(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H26N6O2/c1-23(2)19(27)22-12-17(26)24-10-3-4-16(14-24)18-21-9-11-25(18)13-15-5-7-20-8-6-15/h5-9,11,16H,3-4,10,12-14H2,1-2H3,(H,22,27)
• InChIKey: CTIIXKCCVJDTJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-(2-oxo-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)urea
• IUPAC Traditional name: 3,3-dimethyl-1-(2-oxo-2-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethyl)urea
• Synonyms: N,N-dimethyl-N'-(2-oxo-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3293909
• LogD (pH = 7.4): -0.44541278
• Log P: -0.41373175
• Molar Refractivity: 101.923 cm^3
• Polarizability: 38.86118 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.08
• LOG S: -1.84
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5