2-(dimethylamino)-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylpyrimidine-5-carboxamide

• ChemBase ID: 677072
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(nc(c(C(=O)N[C@@H]2c3c(C[C@H]2O)cccc3)cn1)C)N(C)C
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1NC(=O)c1cnc(nc1C)N(C)C)cccc2
• InChI: InChI=1S/C17H20N4O2/c1-10-13(9-18-17(19-10)21(2)3)16(23)20-15-12-7-5-4-6-11(12)8-14(15)22/h4-7,9,14-15,22H,8H2,1-3H3,(H,20,23)/t14-,15-/m1/s1
• InChIKey: PLRKNHQIAUVBDY-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(dimethylamino)-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylpyrimidine-5-carboxamide
• Synonyms: 2-(dimethylamino)-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.934299
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2350584
• LogD (pH = 7.4): 1.2360331
• Log P: 1.2360456
• Molar Refractivity: 89.2184 cm^3
• Polarizability: 32.975895 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.75
• LOG S: -2.97
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3