2-(2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 699944
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H25N5O2/c26-19(27)14-6-8-21-17(12-14)16-7-9-22-20(24-16)23-13-15-4-3-11-25-10-2-1-5-18(15)25/h6-9,12,15,18H,1-5,10-11,13H2,(H,26,27)(H,22,23,24)/t15-,18+/m0/s1
• InChIKey: FVMOASAKJNGLPW-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(2-{[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amino}pyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6449552
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.23638226
• LogD (pH = 7.4): -0.23536922
• Log P: -0.23300825
• Molar Refractivity: 104.3361 cm^3
• Polarizability: 40.548714 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.64
• LOG S: -4.13
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 5