N-(4-methoxyphenyl)-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-amine

• ChemBase ID: 465708
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C22H23N5O2/c1-29-20-8-6-18(7-9-20)26-19-5-3-11-27(15-19)22(28)17-13-24-21(25-14-17)16-4-2-10-23-12-16/h2,4,6-10,12-14,19,26H,3,5,11,15H2,1H3
• InChIKey: DMGSTPZVVUKKJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-amine
• IUPAC Traditional name: N-(4-methoxyphenyl)-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-amine
• Synonyms: N-(4-methoxyphenyl)-1-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6311847
• LogD (pH = 7.4): 1.9969345
• Log P: 2.0041816
• Molar Refractivity: 122.8055 cm^3
• Polarizability: 42.48806 Å^3
• Polar Surface Area: 80.24 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: 0.96
• LOG S: -2.86
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5