4-({[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase ID: 341082
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C(=O)(c1cc(N(CC2(CO)CCCC2)C)ccn1)NCc1cnccc1
• Canonical SMILES: OCC1(CCCC1)CN(c1ccnc(c1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C20H26N4O2/c1-24(14-20(15-25)7-2-3-8-20)17-6-10-22-18(11-17)19(26)23-13-16-5-4-9-21-12-16/h4-6,9-12,25H,2-3,7-8,13-15H2,1H3,(H,23,26)
• InChIKey: SLJCKHSRDODKGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC Traditional name: 4-({[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• Synonyms: 4-[{[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino]-N-(3-pyridinylmethyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 1.84
• LOG S: -2.06
• Polar Surface Area: 78.35 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.390746
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4580258
• LogD (pH = 7.4): 1.5955974
• Log P: 1.5975289
• Molar Refractivity: 101.7053 cm^3
• Polarizability: 38.562237 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 7