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

• ChemBase ID: 573597
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: c1(c(c(cc(c1C)C)C)C)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CNC(=O)c2c(C)c(C)cc(c2C)C)nc2c1CCCC2
• InChI: InChI=1S/C21H27N3O/c1-12-10-13(2)15(4)20(14(12)3)21(25)22-11-19-23-16(5)17-8-6-7-9-18(17)24-19/h10H,6-9,11H2,1-5H3,(H,22,25)
• InChIKey: LWUQRXOENBZIGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 4.751334
• LogD (pH = 7.4): 4.751469
• Log P: 4.751471
• Molar Refractivity: 102.6354 cm^3
• Polarizability: 38.10817 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.500204
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: 3.71
• LOG S: -4.83
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1