1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 649806
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: C1(CN(C(=O)c2cnc(nc2)NC)CCC1)(C(=O)O)CC=C(C)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCCC(C1)(CC=C(C)C)C(=O)O
• InChI: InChI=1S/C17H24N4O3/c1-12(2)5-7-17(15(23)24)6-4-8-21(11-17)14(22)13-9-19-16(18-3)20-10-13/h5,9-10H,4,6-8,11H2,1-3H3,(H,23,24)(H,18,19,20)
• InChIKey: VMMIOBLTCGCXDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 1-{[2-(methylamino)-5-pyrimidinyl]carbonyl}-3-(3-methyl-2-buten-1-yl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7952342
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.21693292
• LogD (pH = 7.4): -1.7695215
• Log P: 1.49947
• Molar Refractivity: 93.6644 cm^3
• Polarizability: 34.19902 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.82
• LOG S: -2.32
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 5