1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 461985
• Molecular Formular: C24H28N6O2
• Molecular Mass: 432.51812
• Monoisotopic Mass: 432.22737417
• SMILES: n1(c2nc3c4c(CCc3cn2)ccc(c4)OC)c(c(cn1)C(=O)NCCN1CCCC1)C
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C24H28N6O2/c1-16-21(23(31)25-9-12-29-10-3-4-11-29)15-27-30(16)24-26-14-18-6-5-17-7-8-19(32-2)13-20(17)22(18)28-24/h7-8,13-15H,3-6,9-12H2,1-2H3,(H,25,31)
• InChIKey: DXWWZJBVLPBYOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[2-(pyrrolidin-1-yl)ethyl]pyrazole-4-carboxamide
• Synonyms: 1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-[2-(1-pyrrolidinyl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.573478
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.2963712
• LogD (pH = 7.4): 2.0704055
• Log P: 2.951181
• Molar Refractivity: 125.2225 cm^3
• Polarizability: 47.667427 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.15
• LOG S: -4.95
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5