N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2-(3-methoxyphenyl)acetamide

• ChemBase ID: 433315
• Molecular Formular: C22H23ClN4O2
• Molecular Mass: 410.89662
• Monoisotopic Mass: 410.15095368
• SMILES: c1(c2c(nc(n1)CNC(=O)Cc1cc(OC)ccc1)ccc(c2)Cl)N1CCCC1
• Canonical SMILES: COc1cccc(c1)CC(=O)NCc1nc2ccc(cc2c(n1)N1CCCC1)Cl
• InChI: InChI=1S/C22H23ClN4O2/c1-29-17-6-4-5-15(11-17)12-21(28)24-14-20-25-19-8-7-16(23)13-18(19)22(26-20)27-9-2-3-10-27/h4-8,11,13H,2-3,9-10,12,14H2,1H3,(H,24,28)
• InChIKey: JBWQTTIXYUXLPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2-(3-methoxyphenyl)acetamide
• IUPAC Traditional name: N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2-(3-methoxyphenyl)acetamide
• Synonyms: N-{[6-chloro-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}-2-(3-methoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5513735
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.287582
• LogD (pH = 7.4): 4.288617
• Log P: 4.2886333
• Molar Refractivity: 114.5014 cm^3
• Polarizability: 44.523746 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.84
• LOG S: -6.08
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5