2-(2-{[(1-ethylpyrrolidin-2-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 625550
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H21N5O2/c1-2-22-9-3-4-13(22)11-20-17-19-8-6-14(21-17)15-10-12(16(23)24)5-7-18-15/h5-8,10,13H,2-4,9,11H2,1H3,(H,23,24)(H,19,20,21)
• InChIKey: OGBHDASLWPZGFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(1-ethylpyrrolidin-2-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{[(1-ethylpyrrolidin-2-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(2-{[(1-ethylpyrrolidin-2-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5939515
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.8333688
• LogD (pH = 7.4): -0.8380441
• Log P: -0.8305794
• Molar Refractivity: 92.3325 cm^3
• Polarizability: 35.752583 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.6
• LOG S: -2.95
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 6