2-(adamantan-1-yl)-4-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]pyrimidine-5-carboxamide

• ChemBase ID: 579221
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: C12(c3nc(c(C(=O)N[C@@H]4[C@@H](O)CCCC4)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O[C@H]1CCCC[C@@H]1NC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H29N3O3/c25-17-4-2-1-3-16(17)23-18(26)15-11-22-20(24-19(15)27)21-8-12-5-13(9-21)7-14(6-12)10-21/h11-14,16-17,25H,1-10H2,(H,23,26)(H,22,24,27)/t12?,13?,14?,16-,17-,21?/m0/s1
• InChIKey: GHORKFLUIJAKPV-JYUCOWPLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-4-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(adamantan-1-yl)-4-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]pyrimidine-5-carboxamide
• Synonyms: 2-(1-adamantyl)-4-hydroxy-N-[(1S*,2S*)-2-hydroxycyclohexyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.870262
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.758684
• LogD (pH = 7.4): 3.7585444
• Log P: 3.7586873
• Molar Refractivity: 101.7365 cm^3
• Polarizability: 39.10489 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.79
• LOG S: -4.29
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 3