2-methoxy-5-({[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase ID: 532407
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(C(=O)N)c(ccc(NC(=O)NCCc2nc3c(c(n2)C)CCCC3)c1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N)NC(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H25N5O3/c1-12-14-5-3-4-6-16(14)25-18(23-12)9-10-22-20(27)24-13-7-8-17(28-2)15(11-13)19(21)26/h7-8,11H,3-6,9-10H2,1-2H3,(H2,21,26)(H2,22,24,27)
• InChIKey: PFLHKLVUMBKRIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-({[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC Traditional name: 2-methoxy-5-({[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]carbamoyl}amino)benzamide
• Synonyms: 2-methoxy-5-[({[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2244625
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8062173
• LogD (pH = 7.4): 1.8065554
• Log P: 1.8065602
• Molar Refractivity: 107.1729 cm^3
• Polarizability: 39.62234 Å^3
• Polar Surface Area: 119.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.02
• LOG S: -3.72
• Polar Surface Area: 119.23 Å^2
• Rotatable Bonds: 6