5-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 509505
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1c(nc(nc1)N1CCCCC1)C
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1cnc(nc1C)N1CCCCC1
• InChI: InChI=1S/C18H22N6O3/c1-11-12(9-19-18(22-11)23-6-3-2-4-7-23)16(25)24-8-5-13-14(21-10-20-13)15(24)17(26)27/h9-10,15H,2-8H2,1H3,(H,20,21)(H,26,27)
• InChIKey: JCCVSBVUNCEMCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 5-{[4-methyl-2-(1-piperidinyl)-5-pyrimidinyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2915049
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.8725869
• LogD (pH = 7.4): -2.1187375
• Log P: -0.79519945
• Molar Refractivity: 99.025 cm^3
• Polarizability: 36.415436 Å^3
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.07
• LOG S: -3.15
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 3