N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[1-(pyrimidin-4-yl)ethyl]butanamide

• ChemBase ID: 697568
• Molecular Formular: C19H30N8O
• Molecular Mass: 386.4945
• Monoisotopic Mass: 386.25425762
• SMILES: c1(n(nnn1)CCCC(=O)N(C(c1ncncc1)C)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N(C(c1ccncn1)C)C
• InChI: InChI=1S/C19H30N8O/c1-15-7-11-26(12-8-15)13-18-22-23-24-27(18)10-4-5-19(28)25(3)16(2)17-6-9-20-14-21-17/h6,9,14-16H,4-5,7-8,10-13H2,1-3H3
• InChIKey: ILVSJIDIPGUHPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[1-(pyrimidin-4-yl)ethyl]butanamide
• IUPAC Traditional name: N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-[1-(pyrimidin-4-yl)ethyl]butanamide
• Synonyms: N-methyl-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-[1-(4-pyrimidinyl)ethyl]butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.83599657
• LogD (pH = 7.4): 0.4748935
• Log P: 0.5999258
• Molar Refractivity: 120.4981 cm^3
• Polarizability: 41.00334 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.36
• LOG S: -1.39
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 8