1-cyclohexyl-3-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]urea

• ChemBase ID: 657670
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(c(CNC(=O)NC2CCCCC2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(NC1CCCCC1)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C21H29N5O/c1-26(15-12-18-9-5-6-13-22-18)20-17(8-7-14-23-20)16-24-21(27)25-19-10-3-2-4-11-19/h5-9,13-14,19H,2-4,10-12,15-16H2,1H3,(H2,24,25,27)
• InChIKey: KHSCZIFCALUXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]urea
• IUPAC Traditional name: 1-cyclohexyl-3-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]urea
• Synonyms: N-cyclohexyl-N'-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.737787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.95268
• LogD (pH = 7.4): 2.886982
• Log P: 2.9173763
• Molar Refractivity: 107.7809 cm^3
• Polarizability: 41.0561 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.07
• LOG S: -5.47
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 7