2-(2-{[(1R,2S)-2-phenylcyclopropyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 351231
• Molecular Formular: C19H16N4O2
• Molecular Mass: 332.35594
• Monoisotopic Mass: 332.12732577
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)Nc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C19H16N4O2/c24-18(25)13-6-8-20-17(10-13)15-7-9-21-19(22-15)23-16-11-14(16)12-4-2-1-3-5-12/h1-10,14,16H,11H2,(H,24,25)(H,21,22,23)/t14-,16+/m0/s1
• InChIKey: VWZQLGHVFOEDQS-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6701212
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1169535
• LogD (pH = 7.4): -0.3225582
• Log P: 2.6798997
• Molar Refractivity: 94.1314 cm^3
• Polarizability: 36.376564 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.5
• LOG S: -3.76
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 5