[1-(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carbonyl)piperidin-4-yl]methanol

• ChemBase ID: 717070
• Molecular Formular: C26H29N5O3
• Molecular Mass: 459.54016
• Monoisotopic Mass: 459.22703981
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)ccc(c4)OC)nc1)C1CC1)C(=O)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1cc(OC)ccc1CC2
• InChI: InChI=1S/C26H29N5O3/c1-34-20-7-6-17-2-5-19-13-27-26(29-23(19)21(17)12-20)31-24(18-3-4-18)22(14-28-31)25(33)30-10-8-16(15-32)9-11-30/h6-7,12-14,16,18,32H,2-5,8-11,15H2,1H3
• InChIKey: VWORHJIKKQPYQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carbonyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}pyrazole-4-carbonyl)piperidin-4-yl]methanol
• Synonyms: (1-{[5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1H-pyrazol-4-yl]carbonyl}-4-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467147
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.952838
• LogD (pH = 7.4): 2.9528446
• Log P: 2.9528446
• Molar Refractivity: 130.2948 cm^3
• Polarizability: 49.71589 Å^3
• Polar Surface Area: 93.37 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: 2.15
• LOG S: -6.09
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 4