N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase ID: 667472
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(nc2n(c1)cccn2)C(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cn3c(n2)nccc3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H23N5O2/c1-28-18-17(25-19(27)16-13-26-12-4-9-23-20(26)24-16)14-5-2-3-6-15(14)21(18)7-10-22-11-8-21/h2-6,9,12-13,17-18,22H,7-8,10-11H2,1H3,(H,25,27)/t17-,18+/m1/s1
• InChIKey: VWLODKPZEMNYMB-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]imidazo[1,2-a]pyrimidine-2-carboxamide
• Synonyms: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]imidazo[1,2-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.469075
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5117488
• LogD (pH = 7.4): -1.8115447
• Log P: 0.7074113
• Molar Refractivity: 106.7987 cm^3
• Polarizability: 40.33488 Å^3
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.13
• LOG S: -2.92
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 3