N-({1-[(2-aminopyrimidin-5-yl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide

• ChemBase ID: 713392
• Molecular Formular: C24H27N5O
• Molecular Mass: 401.50408
• Monoisotopic Mass: 401.22156051
• SMILES: c1(ncc(CN2CC(CNC(=O)c3ccc(cc3)c3ccccc3)CCC2)cn1)N
• Canonical SMILES: Nc1ncc(cn1)CN1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H27N5O/c25-24-27-14-19(15-28-24)17-29-12-4-5-18(16-29)13-26-23(30)22-10-8-21(9-11-22)20-6-2-1-3-7-20/h1-3,6-11,14-15,18H,4-5,12-13,16-17H2,(H,26,30)(H2,25,27,28)
• InChIKey: FHKAUEXPPUPWKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-aminopyrimidin-5-yl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• IUPAC Traditional name: N-({1-[(2-aminopyrimidin-5-yl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• Synonyms: N-({1-[(2-amino-5-pyrimidinyl)methyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.906459
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.57817745
• LogD (pH = 7.4): 2.3134491
• Log P: 2.874574
• Molar Refractivity: 121.2629 cm^3
• Polarizability: 46.767128 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.75
• LOG S: -4.63
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6