2-(2-{1-oxa-7-azaspiro[3.5]nonan-7-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 542247
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCC2(OCC2)CC1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCC2(CC1)CCO2
• InChI: InChI=1S/C17H18N4O3/c22-15(23)12-1-6-18-14(11-12)13-2-7-19-16(20-13)21-8-3-17(4-9-21)5-10-24-17/h1-2,6-7,11H,3-5,8-10H2,(H,22,23)
• InChIKey: GUJGNWKBGSAYDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-oxa-7-azaspiro[3.5]nonan-7-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{1-oxa-7-azaspiro[3.5]nonan-7-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-[2-(1-oxa-7-azaspiro[3.5]non-7-yl)pyrimidin-4-yl]isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6472762
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.43893224
• LogD (pH = 7.4): -1.8784219
• Log P: 1.1819304
• Molar Refractivity: 87.8499 cm^3
• Polarizability: 34.201603 Å^3
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.68
• LOG S: -3.02
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 3