4-[(4aS,8aR)-decahydroisoquinolin-2-yl]-N-[3-(1H-imidazol-1-yl)propyl]pyridine-2-carboxamide

• ChemBase ID: 858560
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: N1(c2cc(C(=O)NCCCn3cncc3)ncc2)C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: O=C(c1nccc(c1)N1CC[C@H]2[C@H](C1)CCCC2)NCCCn1cncc1
• InChI: InChI=1S/C21H29N5O/c27-21(24-8-3-11-25-13-10-22-16-25)20-14-19(6-9-23-20)26-12-7-17-4-1-2-5-18(17)15-26/h6,9-10,13-14,16-18H,1-5,7-8,11-12,15H2,(H,24,27)/t17-,18-/m0/s1
• InChIKey: QPWQLDFEMJFTDY-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4aS,8aR)-decahydroisoquinolin-2-yl]-N-[3-(1H-imidazol-1-yl)propyl]pyridine-2-carboxamide
• IUPAC Traditional name: 4-[(4aS,8aR)-octahydro-1H-isoquinolin-2-yl]-N-[3-(imidazol-1-yl)propyl]pyridine-2-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-4-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinyl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Log P: 2.21844
• Molar Refractivity: 107.3007 cm^3
• Polarizability: 40.45308 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.585771
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6205084
• LogD (pH = 7.4): 2.1488848

供应商提供(Chembridge)

• Log P: 0.87
• LOG S: -2.62
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1