2-(adamantan-1-yl)-4-hydroxy-N-(1-methylpiperidin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 832568
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: C12(c3nc(c(C(=O)NC4CN(CCC4)C)cn3)O)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CN1CCCC(C1)NC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H30N4O2/c1-25-4-2-3-16(12-25)23-18(26)17-11-22-20(24-19(17)27)21-8-13-5-14(9-21)7-15(6-13)10-21/h11,13-16H,2-10,12H2,1H3,(H,23,26)(H,22,24,27)
• InChIKey: UCZSQWZSMVBAHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-4-hydroxy-N-(1-methylpiperidin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(adamantan-1-yl)-4-hydroxy-N-(1-methylpiperidin-3-yl)pyrimidine-5-carboxamide
• Synonyms: 2-(1-adamantyl)-4-hydroxy-N-(1-methylpiperidin-3-yl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.878198
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4080474
• LogD (pH = 7.4): 3.1026814
• Log P: 3.5503109
• Molar Refractivity: 104.5911 cm^3
• Polarizability: 39.992474 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: 5
• H Donor: 2
• Log P: 2.94
• LOG S: -4.41
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3