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

• ChemBase ID: 615728
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: n1c2c(c(nc1CNC(=O)c1ccc(c3n[nH]cc3)cc1)C)CCCC2
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H21N5O/c1-13-16-4-2-3-5-18(16)24-19(23-13)12-21-20(26)15-8-6-14(7-9-15)17-10-11-22-25-17/h6-11H,2-5,12H2,1H3,(H,21,26)(H,22,25)
• InChIKey: GURMQRDQUQDEJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.20366
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1031651
• LogD (pH = 7.4): 3.103447
• Log P: 3.1034505
• Molar Refractivity: 100.9222 cm^3
• Polarizability: 38.807323 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: 2.78
• LOG S: -4.11
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4