N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 396994
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H25N5O/c1-16-19-8-2-3-9-20(19)26-21(25-16)10-12-23-22(28)18-7-4-6-17(14-18)15-27-13-5-11-24-27/h4-7,11,13-14H,2-3,8-10,12,15H2,1H3,(H,23,28)
• InChIKey: OPVCYDPELMWJRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.919971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.011126
• LogD (pH = 7.4): 3.0115855
• Log P: 3.0115914
• Molar Refractivity: 120.686 cm^3
• Polarizability: 41.05265 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -4.04
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6