1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 756487
• Molecular Formular: C24H22N6O2
• Molecular Mass: 426.47048
• Monoisotopic Mass: 426.18042397
• SMILES: n1(c2nc3c4c(cc(cc4)OC)CCc3cn2)c(c(cn1)C(=O)NCc1ncccc1)C
• Canonical SMILES: COc1ccc2c(c1)CCc1c2nc(nc1)n1ncc(c1C)C(=O)NCc1ccccn1
• InChI: InChI=1S/C24H22N6O2/c1-15-21(23(31)26-13-18-5-3-4-10-25-18)14-28-30(15)24-27-12-17-7-6-16-11-19(32-2)8-9-20(16)22(17)29-24/h3-5,8-12,14H,6-7,13H2,1-2H3,(H,26,31)
• InChIKey: WQZRGQZIJGYOQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
• Synonyms: 1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-(2-pyridinylmethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.431249
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0970328
• LogD (pH = 7.4): 3.1147797
• Log P: 3.1150115
• Molar Refractivity: 121.5959 cm^3
• Polarizability: 46.351696 Å^3
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.56
• LOG S: -6.17
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 4