N-[(1R,2R)-2-hydroxycyclohexyl]-2-(phenylamino)-N-propylpyrimidine-5-carboxamide

• ChemBase ID: 605120
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C(=O)(N([C@H]1[C@H](O)CCCC1)CCC)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: CCCN(C(=O)c1cnc(nc1)Nc1ccccc1)[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C20H26N4O2/c1-2-12-24(17-10-6-7-11-18(17)25)19(26)15-13-21-20(22-14-15)23-16-8-4-3-5-9-16/h3-5,8-9,13-14,17-18,25H,2,6-7,10-12H2,1H3,(H,21,22,23)/t17-,18-/m1/s1
• InChIKey: NNXQQTQCEYCYBJ-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-hydroxycyclohexyl]-2-(phenylamino)-N-propylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-hydroxycyclohexyl]-2-(phenylamino)-N-propylpyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-[(1R*,2R*)-2-hydroxycyclohexyl]-N-propylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.800845
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0701318
• LogD (pH = 7.4): 3.070135
• Log P: 3.070137
• Molar Refractivity: 101.6746 cm^3
• Polarizability: 38.572327 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.69
• LOG S: -3.23
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6