5-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase ID: 853240
• Molecular Formular: C18H22N8O
• Molecular Mass: 366.42028
• Monoisotopic Mass: 366.19165736
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2cnc(cc2)N)CCC1)C
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C18H22N8O/c1-24-16(11-25-8-6-20-12-25)22-23-17(24)14-3-2-7-26(10-14)18(27)13-4-5-15(19)21-9-13/h4-6,8-9,12,14H,2-3,7,10-11H2,1H3,(H2,19,21)
• InChIKey: OSEMFAPXTBHVRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC Traditional name: 5-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-amine
• Synonyms: 5-({3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.294921
• LogD (pH = 7.4): -0.64827955
• Log P: -0.5846282
• Molar Refractivity: 103.7285 cm^3
• Polarizability: 37.387165 Å^3
• Polar Surface Area: 107.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.64
• LOG S: -2.63
• Polar Surface Area: 107.75 Å^2
• Rotatable Bonds: 4