2-(adamantan-1-yl)-5-(4-methyl-1,4-diazepane-1-carbonyl)pyrimidin-4-ol

• ChemBase ID: 402581
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(C(=O)N2CCN(CCC2)C)c(nc(C23CC4CC(C3)CC(C2)C4)nc1)O
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H30N4O2/c1-24-3-2-4-25(6-5-24)19(27)17-13-22-20(23-18(17)26)21-10-14-7-15(11-21)9-16(8-14)12-21/h13-16H,2-12H2,1H3,(H,22,23,26)
• InChIKey: KFRWJPQSVCOAOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-5-(4-methyl-1,4-diazepane-1-carbonyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-(adamantan-1-yl)-5-(4-methyl-1,4-diazepane-1-carbonyl)pyrimidin-4-ol
• Synonyms: 2-(1-adamantyl)-5-[(4-methyl-1,4-diazepan-1-yl)carbonyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.870413
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1927835
• LogD (pH = 7.4): 2.8568068
• Log P: 3.2496436
• Molar Refractivity: 105.173 cm^3
• Polarizability: 39.99231 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.83
• LOG S: -3.46
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2