4-methoxy-N-methyl-3-({[1-(pyrimidin-2-yl)piperidin-3-yl]carbamoyl}amino)benzamide

• ChemBase ID: 736122
• Molecular Formular: C19H24N6O3
• Molecular Mass: 384.43226
• Monoisotopic Mass: 384.19098866
• SMILES: N1(c2ncccn2)CC(NC(=O)Nc2cc(C(=O)NC)ccc2OC)CCC1
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)NC1CCCN(C1)c1ncccn1)OC
• InChI: InChI=1S/C19H24N6O3/c1-20-17(26)13-6-7-16(28-2)15(11-13)24-19(27)23-14-5-3-10-25(12-14)18-21-8-4-9-22-18/h4,6-9,11,14H,3,5,10,12H2,1-2H3,(H,20,26)(H2,23,24,27)
• InChIKey: HDQLZUNPHYURPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-methyl-3-({[1-(pyrimidin-2-yl)piperidin-3-yl]carbamoyl}amino)benzamide
• IUPAC Traditional name: 4-methoxy-N-methyl-3-({[1-(pyrimidin-2-yl)piperidin-3-yl]carbamoyl}amino)benzamide
• Synonyms: 4-methoxy-N-methyl-3-({[(1-pyrimidin-2-ylpiperidin-3-yl)amino]carbonyl}amino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.796465
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.1461651
• LogD (pH = 7.4): 1.1482928
• Log P: 1.1483368
• Molar Refractivity: 107.2718 cm^3
• Polarizability: 39.170067 Å^3
• Polar Surface Area: 108.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.64
• LOG S: -3.4
• Polar Surface Area: 108.48 Å^2
• Rotatable Bonds: 5