N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 455661
• Molecular Formular: C20H23N7O2
• Molecular Mass: 393.44232
• Monoisotopic Mass: 393.19132301
• SMILES: n1c(n[nH]c1C)CNc1ncc(C(=O)N2CCC(CC2)Oc2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1n[nH]c(n1)C)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C20H23N7O2/c1-14-24-19(26-25-14)13-23-18-5-4-15(11-22-18)20(28)27-9-6-16(7-10-27)29-17-3-2-8-21-12-17/h2-5,8,11-12,16H,6-7,9-10,13H2,1H3,(H,22,23)(H,24,25,26)
• InChIKey: RXSDKRYKVJMBFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.045545
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.45764947
• LogD (pH = 7.4): 0.62603563
• Log P: 0.63803506
• Molar Refractivity: 110.533 cm^3
• Polarizability: 40.41623 Å^3
• Polar Surface Area: 108.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.18
• LOG S: -3.53
• Polar Surface Area: 108.92 Å^2
• Rotatable Bonds: 6