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

• ChemBase ID: 739389
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: c1(ncc(CN2CC(CNC(=O)C3CCCCCC3)CCC2)cn1)N
• Canonical SMILES: O=C(C1CCCCCC1)NCC1CCCN(C1)Cc1cnc(nc1)N
• InChI: InChI=1S/C19H31N5O/c20-19-22-11-16(12-23-19)14-24-9-5-6-15(13-24)10-21-18(25)17-7-3-1-2-4-8-17/h11-12,15,17H,1-10,13-14H2,(H,21,25)(H2,20,22,23)
• InChIKey: JJQCEBPRRJWABZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-aminopyrimidin-5-yl)methyl]piperidin-3-yl}methyl)cycloheptanecarboxamide
• IUPAC Traditional name: N-({1-[(2-aminopyrimidin-5-yl)methyl]piperidin-3-yl}methyl)cycloheptanecarboxamide
• Synonyms: N-({1-[(2-aminopyrimidin-5-yl)methyl]piperidin-3-yl}methyl)cycloheptanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5051565
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3822886
• LogD (pH = 7.4): 1.3567191
• Log P: 1.9312451
• Molar Refractivity: 101.2594 cm^3
• Polarizability: 38.57596 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.39
• LOG S: -2.91
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5