N-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-2-yl]cyclopropanecarboxamide

• ChemBase ID: 676188
• Molecular Formular: C18H19N3O
• Molecular Mass: 293.36296
• Monoisotopic Mass: 293.15281224
• SMILES: C(=O)(Nc1ncc(c2c3c(CNCC3)ccc2)cc1)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccc(cn1)c1cccc2c1CCNC2
• InChI: InChI=1S/C18H19N3O/c22-18(12-4-5-12)21-17-7-6-14(11-20-17)15-3-1-2-13-10-19-9-8-16(13)15/h1-3,6-7,11-12,19H,4-5,8-10H2,(H,20,21,22)
• InChIKey: MLYLWYGCDYALNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-2-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-2-yl]cyclopropanecarboxamide
• Synonyms: N-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-2-yl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.056207
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.55218005
• LogD (pH = 7.4): 0.6083992
• Log P: 2.6130002
• Molar Refractivity: 88.1706 cm^3
• Polarizability: 34.48652 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.27
• LOG S: -3.28
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3