3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-methyl-1-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]urea

• ChemBase ID: 547902
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: O=C(N(Cc1nc2ccccc2c(=O)[nH]1)C)Nc1cc(nn1C)C(C)(C)C
• InChI: InChI=1S/C19H24N6O2/c1-19(2,3)14-10-16(25(5)23-14)22-18(27)24(4)11-15-20-13-9-7-6-8-12(13)17(26)21-15/h6-10H,11H2,1-5H3,(H,22,27)(H,20,21,26)
• InChIKey: XEHGPLFFAIJFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-methyl-1-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]urea
• IUPAC Traditional name: 3-(5-tert-butyl-2-methylpyrazol-3-yl)-1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
• Synonyms: N'-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.647954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2468812
• LogD (pH = 7.4): 2.245466
• Log P: 2.24759
• Molar Refractivity: 116.6725 cm^3
• Polarizability: 38.316544 Å^3
• Polar Surface Area: 91.62 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: 1.92
• LOG S: -3.53
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 4