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

• ChemBase ID: 663986
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(N(CC2OCCC2)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(CC1CCCO1)C)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C21H29N5O2/c1-24(16-19-4-2-13-28-19)20-6-5-18(14-22-20)21(27)25-11-7-17(8-12-25)15-26-10-3-9-23-26/h3,5-6,9-10,14,17,19H,2,4,7-8,11-13,15-16H2,1H3
• InChIKey: GQHFEABLTFZJHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7838933
• LogD (pH = 7.4): 1.8717471
• Log P: 1.8729995
• Molar Refractivity: 121.0121 cm^3
• Polarizability: 41.07016 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.45
• LOG S: -4.73
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6