N-butyl-3-{4-[(propan-2-yl)amino]pyrimidin-2-yl}benzamide

• ChemBase ID: 640739
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: n1c(c2cc(C(=O)NCCCC)ccc2)nccc1NC(C)C
• Canonical SMILES: CCCCNC(=O)c1cccc(c1)c1nccc(n1)NC(C)C
• InChI: InChI=1S/C18H24N4O/c1-4-5-10-20-18(23)15-8-6-7-14(12-15)17-19-11-9-16(22-17)21-13(2)3/h6-9,11-13H,4-5,10H2,1-3H3,(H,20,23)(H,19,21,22)
• InChIKey: HMPNXIKGMWGGRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3-{4-[(propan-2-yl)amino]pyrimidin-2-yl}benzamide
• IUPAC Traditional name: N-butyl-3-[4-(isopropylamino)pyrimidin-2-yl]benzamide
• Synonyms: N-butyl-3-[4-(isopropylamino)pyrimidin-2-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.773881
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3231966
• LogD (pH = 7.4): 3.6124597
• Log P: 3.6178205
• Molar Refractivity: 105.6568 cm^3
• Polarizability: 35.675976 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.08
• LOG S: -4.11
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7