2-ethyl-N-{1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl}pyrimidine-5-carboxamide

• ChemBase ID: 852195
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: C12(C(C3CN(C1)CCN(C2)C3)NC(=O)c1cnc(nc1)CC)c1ccccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NC1C2CN3CC1(CN(C2)CC3)c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-2-19-23-10-16(11-24-19)21(28)25-20-17-12-26-8-9-27(13-17)15-22(20,14-26)18-6-4-3-5-7-18/h3-7,10-11,17,20H,2,8-9,12-15H2,1H3,(H,25,28)
• InChIKey: KEJNHHTVCOHFSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}pyrimidine-5-carboxamide
• Synonyms: 2-ethyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.1~3,8~]undec-9-yl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.29114
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4793919
• LogD (pH = 7.4): 0.32165623
• Log P: 1.4549283
• Molar Refractivity: 109.5096 cm^3
• Polarizability: 42.0152 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.92
• LOG S: -2.74
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4