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

• ChemBase ID: 708997
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(N2CC(c3cc(nc(n3)C)N3CCCC3)CCC2)c(C(=O)O)cccn1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)c1ncccc1C(=O)O
• InChI: InChI=1S/C20H25N5O2/c1-14-22-17(12-18(23-14)24-9-2-3-10-24)15-6-5-11-25(13-15)19-16(20(26)27)7-4-8-21-19/h4,7-8,12,15H,2-3,5-6,9-11,13H2,1H3,(H,26,27)
• InChIKey: DLFLPYGZTDTQND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4426947
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.7338673
• LogD (pH = 7.4): 0.8132491
• Log P: 1.061319
• Molar Refractivity: 105.7049 cm^3
• Polarizability: 38.658806 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: 1.51
• LOG S: -3.17
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4