N-{[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]methyl}-1-(4-chlorophenyl)cyclopropane-1-carboxamide

• ChemBase ID: 575975
• Molecular Formular: C21H26ClN5O
• Molecular Mass: 399.91704
• Monoisotopic Mass: 399.18258816
• SMILES: C1(CC1)(C(=O)NCC1CN(c2nc(nc(c2)C)N)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C21H26ClN5O/c1-14-11-18(26-20(23)25-14)27-10-2-3-15(13-27)12-24-19(28)21(8-9-21)16-4-6-17(22)7-5-16/h4-7,11,15H,2-3,8-10,12-13H2,1H3,(H,24,28)(H2,23,25,26)
• InChIKey: TUHOLLHSQYYEQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]methyl}-1-(4-chlorophenyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: N-{[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]methyl}-1-(4-chlorophenyl)cyclopropane-1-carboxamide
• Synonyms: N-{[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]methyl}-1-(4-chlorophenyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.717618
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4971527
• LogD (pH = 7.4): 2.6331098
• Log P: 3.339308
• Molar Refractivity: 113.0471 cm^3
• Polarizability: 42.210327 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: 3
• H Donor: 2
• Log P: 2.73
• LOG S: -4.45
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5