N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]cycloheptanecarboxamide

• ChemBase ID: 747281
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(c(CNC(=O)C2CCCCCC2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(C1CCCCCC1)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C22H30N4O/c1-26(16-13-20-12-6-7-14-23-20)21-19(11-8-15-24-21)17-25-22(27)18-9-4-2-3-5-10-18/h6-8,11-12,14-15,18H,2-5,9-10,13,16-17H2,1H3,(H,25,27)
• InChIKey: VIGAZKJXYGQVAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]cycloheptanecarboxamide
• IUPAC Traditional name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]cycloheptanecarboxamide
• Synonyms: N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]cycloheptanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.406704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8211458
• LogD (pH = 7.4): 3.7556345
• Log P: 3.786046
• Molar Refractivity: 108.9965 cm^3
• Polarizability: 41.76587 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.36
• LOG S: -5.03
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7