6-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carboxylic acid

• ChemBase ID: 714392
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(nc(nc(c1)C1CN(c2ncc(C(=O)O)cc2)CCC1)C)N1CCCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C20H25N5O2/c1-14-22-17(11-19(23-14)24-8-2-3-9-24)16-5-4-10-25(13-16)18-7-6-15(12-21-18)20(26)27/h6-7,11-12,16H,2-5,8-10,13H2,1H3,(H,26,27)
• InChIKey: QVCFGGGWIBYAOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• Synonyms: 6-{3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.978532
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.69471484
• LogD (pH = 7.4): 0.6526537
• Log P: 0.9939262
• Molar Refractivity: 105.7049 cm^3
• Polarizability: 38.656986 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.01
• LOG S: -3.6
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4