N-{1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}pyridin-2-amine

• ChemBase ID: 442911
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCC(Nc2ncccc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C19H22N6O/c1-24-10-4-5-17(24)15-13-16(23-22-15)19(26)25-11-7-14(8-12-25)21-18-6-2-3-9-20-18/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H,20,21)(H,22,23)
• InChIKey: XBVKYPNLQOAJBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}pyridin-2-amine
• IUPAC Traditional name: N-{1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}pyridin-2-amine
• Synonyms: N-(1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.348947
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.42267016
• LogD (pH = 7.4): 1.3442858
• Log P: 1.411506
• Molar Refractivity: 102.6633 cm^3
• Polarizability: 38.702198 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.51
• LOG S: -2.19
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4