N-[(5-methylfuran-2-yl)methyl]-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 684053
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(NCc2oc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(o1)CNc1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C21H25N5O2/c1-16-3-5-19(28-16)14-23-20-6-4-18(13-22-20)21(27)25-11-7-17(8-12-25)15-26-10-2-9-24-26/h2-6,9-10,13,17H,7-8,11-12,14-15H2,1H3,(H,22,23)
• InChIKey: KIYNOIPMSUIXLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylfuran-2-yl)methyl]-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-[(5-methylfuran-2-yl)methyl]-5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• Synonyms: N-[(5-methyl-2-furyl)methyl]-5-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.600855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6908283
• LogD (pH = 7.4): 1.8017952
• Log P: 1.8034258
• Molar Refractivity: 120.6758 cm^3
• Polarizability: 40.12274 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.93
• LOG S: -5.64
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6