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

• ChemBase ID: 544997
• Molecular Formular: C27H26N6O
• Molecular Mass: 450.53494
• Monoisotopic Mass: 450.21680948
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C1CC1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)CCc1ccccn1
• InChI: InChI=1S/C27H26N6O/c1-32(15-13-21-7-4-5-14-28-21)26(34)23-17-30-33(25(23)19-10-11-19)27-29-16-20-12-9-18-6-2-3-8-22(18)24(20)31-27/h2-8,14,16-17,19H,9-13,15H2,1H3
• InChIKey: KBMFALXDKDADKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.113161
• LogD (pH = 7.4): 4.1565566
• Log P: 4.1571407
• Molar Refractivity: 131.9222 cm^3
• Polarizability: 50.48282 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.99
• LOG S: -6.64
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 6