3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1-(quinolin-7-yl)urea

• ChemBase ID: 596686
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: C(=O)(Nc1cc2ncccc2cc1)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)Nc1ccc2c(c1)nccc2
• InChI: InChI=1S/C19H26N4O2/c1-25-11-3-9-23-10-7-15(14-23)13-21-19(24)22-17-6-5-16-4-2-8-20-18(16)12-17/h2,4-6,8,12,15H,3,7,9-11,13-14H2,1H3,(H2,21,22,24)
• InChIKey: WUTROTZWXIZCQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1-(quinolin-7-yl)urea
• IUPAC Traditional name: 3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1-(quinolin-7-yl)urea
• Synonyms: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-N'-quinolin-7-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.305461
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0294087
• LogD (pH = 7.4): -0.68722683
• Log P: 1.3561206
• Molar Refractivity: 99.8939 cm^3
• Polarizability: 39.18475 Å^3
• Polar Surface Area: 66.49 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: 2.11
• LOG S: -3.5
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 7