2-(2-{[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 698130
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C19H23N5O3/c25-18(26)13-4-6-20-15(10-13)14-5-7-21-19(22-14)23-16-11-27-12-17(16)24-8-2-1-3-9-24/h4-7,10,16-17H,1-3,8-9,11-12H2,(H,25,26)(H,21,22,23)/t16-,17-/m0/s1
• InChIKey: BWAFGKDGCRFEJP-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(2-{[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]amino}pyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5933936
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.8989216
• LogD (pH = 7.4): -0.9595781
• Log P: -0.897863
• Molar Refractivity: 100.9296 cm^3
• Polarizability: 39.406895 Å^3
• Polar Surface Area: 100.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.44
• LOG S: -3.98
• Polar Surface Area: 100.47 Å^2
• Rotatable Bonds: 5