N-(1-benzylpyrrolidin-3-yl)-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 598545
• Molecular Formular: C29H30N6O2
• Molecular Mass: 494.5875
• Monoisotopic Mass: 494.24302423
• SMILES: n1(c2nc3c4c(CCc3cn2)ccc(c4)OC)c(c(C(=O)NC2CN(Cc3ccccc3)CC2)cn1)C
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C)C(=O)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C29H30N6O2/c1-19-26(28(36)32-23-12-13-34(18-23)17-20-6-4-3-5-7-20)16-31-35(19)29-30-15-22-9-8-21-10-11-24(37-2)14-25(21)27(22)33-29/h3-7,10-11,14-16,23H,8-9,12-13,17-18H2,1-2H3,(H,32,36)
• InChIKey: IDNBSTLWNUGPSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methylpyrazole-4-carboxamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.679217
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7730623
• LogD (pH = 7.4): 3.5345156
• Log P: 4.2180586
• Molar Refractivity: 144.8607 cm^3
• Polarizability: 55.42571 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: 4.25
• LOG S: -6.26
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5