dimethyl({[4-methyl-5-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methyl})amine

• ChemBase ID: 849080
• Molecular Formular: C17H23N9O
• Molecular Mass: 369.42422
• Monoisotopic Mass: 369.2025564
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2cc3n(nnn3)cc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1ccn2c(c1)nnn2)C
• InChI: InChI=1S/C17H23N9O/c1-23(2)11-15-18-20-16(24(15)3)13-5-4-7-25(10-13)17(27)12-6-8-26-14(9-12)19-21-22-26/h6,8-9,13H,4-5,7,10-11H2,1-3H3
• InChIKey: NXZVXJXXOSINLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[4-methyl-5-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methyl})amine
• IUPAC Traditional name: dimethyl({[4-methyl-5-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidin-3-yl)-1,2,4-triazol-3-yl]methyl})amine
• Synonyms: N,N-dimethyl-1-{4-methyl-5-[1-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.2287364
• LogD (pH = 7.4): -0.24227
• Log P: -0.19108301
• Molar Refractivity: 115.0429 cm^3
• Polarizability: 37.251858 Å^3
• Polar Surface Area: 97.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -1.52
• LOG S: -1.91
• Polar Surface Area: 97.34 Å^2
• Rotatable Bonds: 4