1-(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carbonyl)-N,N-diethylpyrrolidin-3-amine

• ChemBase ID: 490882
• Molecular Formular: C28H34N6O2
• Molecular Mass: 486.60856
• Monoisotopic Mass: 486.27432436
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)ccc(c4)OC)nc1)C1CC1)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1cc(OC)ccc1CC2)CC
• InChI: InChI=1S/C28H34N6O2/c1-4-32(5-2)21-12-13-33(17-21)27(35)24-16-30-34(26(24)19-7-8-19)28-29-15-20-9-6-18-10-11-22(36-3)14-23(18)25(20)31-28/h10-11,14-16,19,21H,4-9,12-13,17H2,1-3H3
• InChIKey: QMGIMISIMKLVPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carbonyl)-N,N-diethylpyrrolidin-3-amine
• IUPAC Traditional name: 1-(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}pyrazole-4-carbonyl)-N,N-diethylpyrrolidin-3-amine
• Synonyms: 1-{[5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1H-pyrazol-4-yl]carbonyl}-N,N-diethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5099857
• LogD (pH = 7.4): 1.8992596
• Log P: 3.8546467
• Molar Refractivity: 141.8354 cm^3
• Polarizability: 54.305626 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.0
• LOG S: -4.66
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 3