N-(2,5-dimethylphenyl)-3-{[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}propanamide

• ChemBase ID: 853361
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: n1c(N2CCC(CC2)O)ccnc1NCCC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)NCCC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C20H27N5O2/c1-14-3-4-15(2)17(13-14)23-19(27)6-10-22-20-21-9-5-18(24-20)25-11-7-16(26)8-12-25/h3-5,9,13,16,26H,6-8,10-12H2,1-2H3,(H,23,27)(H,21,22,24)
• InChIKey: BZXUBOCKKIFKMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethylphenyl)-3-{[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}propanamide
• IUPAC Traditional name: N-(2,5-dimethylphenyl)-3-{[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}propanamide
• Synonyms: N-(2,5-dimethylphenyl)-3-{[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.233623
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.1505476
• LogD (pH = 7.4): 2.2242146
• Log P: 2.3980012
• Molar Refractivity: 110.4722 cm^3
• Polarizability: 39.764343 Å^3
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.99
• LOG S: -3.59
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 6