N'1-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}cyclopropane-1,1-dicarboxamide

• ChemBase ID: 669150
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: C1(CC1)(C(=O)NCc1c(n2cnc3c2cccc3)nccc1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C18H17N5O2/c19-16(24)18(7-8-18)17(25)21-10-12-4-3-9-20-15(12)23-11-22-13-5-1-2-6-14(13)23/h1-6,9,11H,7-8,10H2,(H2,19,24)(H,21,25)
• InChIKey: KRLQPVXZJIPVKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-1,1-cyclopropanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.994402
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0384377
• LogD (pH = 7.4): 1.1808709
• Log P: 1.1830992
• Molar Refractivity: 101.4755 cm^3
• Polarizability: 36.081673 Å^3
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.18
• LOG S: -2.27
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 5