1-[2-(propan-2-yl)pyrimidine-5-carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 514940
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: C(=O)(N1CCC(C(=O)NCc2ncccc2)CC1)c1cnc(nc1)C(C)C
• Canonical SMILES: CC(c1ncc(cn1)C(=O)N1CCC(CC1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C20H25N5O2/c1-14(2)18-22-11-16(12-23-18)20(27)25-9-6-15(7-10-25)19(26)24-13-17-5-3-4-8-21-17/h3-5,8,11-12,14-15H,6-7,9-10,13H2,1-2H3,(H,24,26)
• InChIKey: KSIVEXSEMMLIIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(propan-2-yl)pyrimidine-5-carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-isopropylpyrimidine-5-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1-[(2-isopropylpyrimidin-5-yl)carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.579499
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1239648
• LogD (pH = 7.4): 1.1418273
• Log P: 1.1420603
• Molar Refractivity: 102.4542 cm^3
• Polarizability: 38.901577 Å^3
• Polar Surface Area: 88.08 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: -0.89
• LOG S: -1.13
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 5