1-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-3-(1-methyl-1H-1,3-benzodiazol-6-yl)urea

• ChemBase ID: 702642
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: n1cn(c2c1ccc(c2)NC(=O)NCC1CN(CC1)CCCOC)C
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)Nc1ccc2c(c1)n(C)cn2
• InChI: InChI=1S/C18H27N5O2/c1-22-13-20-16-5-4-15(10-17(16)22)21-18(24)19-11-14-6-8-23(12-14)7-3-9-25-2/h4-5,10,13-14H,3,6-9,11-12H2,1-2H3,(H2,19,21,24)
• InChIKey: JBZRHJPXEXPNHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-3-(1-methyl-1H-1,3-benzodiazol-6-yl)urea
• IUPAC Traditional name: 1-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-3-(3-methyl-1,3-benzodiazol-5-yl)urea
• Synonyms: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-N'-(1-methyl-1H-benzimidazol-6-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.103535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.988508
• LogD (pH = 7.4): -1.3418294
• Log P: 0.70840013
• Molar Refractivity: 99.7798 cm^3
• Polarizability: 38.639946 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.99
• LOG S: -2.56
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7