N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-(piperidin-3-yl)benzamide

• ChemBase ID: 428160
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n1c(nc(cc1N)O)CCNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: Nc1nc(CCNC(=O)c2cccc(c2)C2CCCNC2)nc(c1)O
• InChI: InChI=1S/C18H23N5O2/c19-15-10-17(24)23-16(22-15)6-8-21-18(25)13-4-1-3-12(9-13)14-5-2-7-20-11-14/h1,3-4,9-10,14,20H,2,5-8,11H2,(H,21,25)(H3,19,22,23,24)
• InChIKey: FORQFEODSRXWSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-(piperidin-3-yl)benzamide
• Synonyms: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 113.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.147547
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.566643
• LogD (pH = 7.4): -0.7112314
• Log P: 1.7671177
• Molar Refractivity: 98.1724 cm^3
• Polarizability: 36.325325 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 113.16 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 4
• Log P: 0.56
• LOG S: -2.17