1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)-N,N-diethylpyrrolidin-3-amine

• ChemBase ID: 728419
• Molecular Formular: C25H30N6O
• Molecular Mass: 430.5453
• Monoisotopic Mass: 430.24810961
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2)CC
• InChI: InChI=1S/C25H30N6O/c1-4-29(5-2)20-12-13-30(16-20)24(32)22-15-27-31(17(22)3)25-26-14-19-11-10-18-8-6-7-9-21(18)23(19)28-25/h6-9,14-15,20H,4-5,10-13,16H2,1-3H3
• InChIKey: ASTCAJVHGLJQCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)-N,N-diethylpyrrolidin-3-amine
• IUPAC Traditional name: 1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methylpyrazole-4-carbonyl)-N,N-diethylpyrrolidin-3-amine
• Synonyms: 1-{[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-1H-pyrazol-4-yl]carbonyl}-N,N-diethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.24388535
• LogD (pH = 7.4): 1.6331614
• Log P: 3.5885487
• Molar Refractivity: 128.1788 cm^3
• Polarizability: 48.84105 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.52
• LOG S: -4.47
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2