N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 847982
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C22H29N5O/c28-22(19-13-24-21(25-14-19)18-8-4-10-23-12-18)26-20-9-5-11-27(16-20)15-17-6-2-1-3-7-17/h4,8,10,12-14,17,20H,1-3,5-7,9,11,15-16H2,(H,26,28)
• InChIKey: JJCBNSIAJQVFCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-[1-(cyclohexylmethyl)-3-piperidinyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.189651
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.62237203
• LogD (pH = 7.4): 1.056634
• Log P: 2.6283832
• Molar Refractivity: 120.9269 cm^3
• Polarizability: 42.928665 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.12
• LOG S: -4.63
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5