2-(methylamino)-N-{1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl}pyridine-4-carboxamide

• ChemBase ID: 316297
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: C12(C(C3CN(C1)CCN(C2)C3)NC(=O)c1cc(ncc1)NC)c1ccccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)NC1C2CN3CC1(CN(C2)CC3)c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-23-19-11-16(7-8-24-19)21(28)25-20-17-12-26-9-10-27(13-17)15-22(20,14-26)18-5-3-2-4-6-18/h2-8,11,17,20H,9-10,12-15H2,1H3,(H,23,24)(H,25,28)
• InChIKey: ZXEXOSQNXRJXTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}pyridine-4-carboxamide
• IUPAC Traditional name: 2-(methylamino)-N-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}pyridine-4-carboxamide
• Synonyms: 2-(methylamino)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.1~3,8~]undec-9-yl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.41845
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9149867
• LogD (pH = 7.4): -0.059191216
• Log P: 1.1081623
• Molar Refractivity: 111.9444 cm^3
• Polarizability: 42.27933 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.55
• LOG S: -3.28
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 4