N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-cyclopropyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 713557
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H29N5O/c1-20(2,3)19-22-11-13-16(9-21(4,5)10-17(13)24-19)23-18(27)15-8-14(25-26-15)12-6-7-12/h8,11-12,16H,6-7,9-10H2,1-5H3,(H,23,27)(H,25,26)
• InChIKey: RCUHVAXDWVXLFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-cyclopropyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-5-cyclopropyl-2H-pyrazole-3-carboxamide
• Synonyms: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-cyclopropyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.708317
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.699377
• LogD (pH = 7.4): 3.6978269
• Log P: 3.6999032
• Molar Refractivity: 105.9741 cm^3
• Polarizability: 40.02718 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.27
• LOG S: -3.82
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4