ethyl 3-[(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazol-4-yl)formamido]propanoate

• ChemBase ID: 480336
• Molecular Formular: C25H27N5O4
• Molecular Mass: 461.51298
• Monoisotopic Mass: 461.20630437
• SMILES: n1(c(c(cn1)C(=O)NCCC(=O)OCC)C1CC1)c1nc2c3c(CCc2cn1)ccc(c3)OC
• Canonical SMILES: CCOC(=O)CCNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1cc(OC)ccc1CC2
• InChI: InChI=1S/C25H27N5O4/c1-3-34-21(31)10-11-26-24(32)20-14-28-30(23(20)16-5-6-16)25-27-13-17-7-4-15-8-9-18(33-2)12-19(15)22(17)29-25/h8-9,12-14,16H,3-7,10-11H2,1-2H3,(H,26,32)
• InChIKey: CZDIIRXPRRHFMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazol-4-yl)formamido]propanoate
• IUPAC Traditional name: ethyl 3-[(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}pyrazol-4-yl)formamido]propanoate
• Synonyms: ethyl N-{[5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1H-pyrazol-4-yl]carbonyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.484583
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1681995
• LogD (pH = 7.4): 3.168206
• Log P: 3.1682065
• Molar Refractivity: 127.1575 cm^3
• Polarizability: 48.760094 Å^3
• Polar Surface Area: 108.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.1
• LOG S: -6.99
• Polar Surface Area: 108.23 Å^2
• Rotatable Bonds: 6