4-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline

• ChemBase ID: 545582
• Molecular Formular: C23H27ClN4O
• Molecular Mass: 410.93968
• Monoisotopic Mass: 410.18733918
• SMILES: c1(nc(C(=O)N2CC(c3c(Cl)cccc3)CC2)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)N1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C23H27ClN4O/c24-19-9-3-1-7-17(19)16-11-14-28(15-16)22(29)21-18-8-2-4-10-20(18)25-23(26-21)27-12-5-6-13-27/h1,3,7,9,16H,2,4-6,8,10-15H2
• InChIKey: NGNBMZMNNUYTKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• IUPAC Traditional name: 4-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• Synonyms: 4-{[3-(2-chlorophenyl)-1-pyrrolidinyl]carbonyl}-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydroquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.760849
• LogD (pH = 7.4): 4.760993
• Log P: 4.7609944
• Molar Refractivity: 117.1085 cm^3
• Polarizability: 43.74098 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.56
• LOG S: -6.96
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3