2-[methyl(pyridin-3-ylmethyl)amino]-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide

• ChemBase ID: 335905
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: N1(c2ncccn2)CC(NC(=O)CN(Cc2cnccc2)C)CCC1
• Canonical SMILES: CN(Cc1cccnc1)CC(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H24N6O/c1-23(12-15-5-2-7-19-11-15)14-17(25)22-16-6-3-10-24(13-16)18-20-8-4-9-21-18/h2,4-5,7-9,11,16H,3,6,10,12-14H2,1H3,(H,22,25)
• InChIKey: QZAXAXZYKYLFMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(pyridin-3-ylmethyl)amino]-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide
• IUPAC Traditional name: 2-[methyl(pyridin-3-ylmethyl)amino]-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide
• Synonyms: N~2~-methyl-N~2~-(3-pyridinylmethyl)-N~1~-[1-(2-pyrimidinyl)-3-piperidinyl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.86825
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.48720345
• LogD (pH = 7.4): 0.64630395
• Log P: 0.7222918
• Molar Refractivity: 97.5864 cm^3
• Polarizability: 36.953194 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.02
• LOG S: -2.26
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6