4-{[1-(ethylcarbamoyl)piperidin-4-yl]amino}pyrimidine-5-carboxylic acid

• ChemBase ID: 394098
• Molecular Formular: C13H19N5O3
• Molecular Mass: 293.32166
• Monoisotopic Mass: 293.14878949
• SMILES: c1(c(C(=O)O)cncn1)NC1CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)Nc1ncncc1C(=O)O
• InChI: InChI=1S/C13H19N5O3/c1-2-15-13(21)18-5-3-9(4-6-18)17-11-10(12(19)20)7-14-8-16-11/h7-9H,2-6H2,1H3,(H,15,21)(H,19,20)(H,14,16,17)
• InChIKey: CECNYHZGEDARMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(ethylcarbamoyl)piperidin-4-yl]amino}pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-{[1-(ethylcarbamoyl)piperidin-4-yl]amino}pyrimidine-5-carboxylic acid
• Synonyms: 4-({1-[(ethylamino)carbonyl]piperidin-4-yl}amino)pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5170815
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4664788
• LogD (pH = 7.4): -2.9557319
• Log P: -1.195518
• Molar Refractivity: 78.5301 cm^3
• Polarizability: 28.468262 Å^3
• Polar Surface Area: 107.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.34
• LOG S: -2.19
• Polar Surface Area: 107.45 Å^2
• Rotatable Bonds: 4