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

• ChemBase ID: 830239
• Molecular Formular: C18H31N7O
• Molecular Mass: 361.48504
• Monoisotopic Mass: 361.25900865
• SMILES: n1(c(nnc1C1CCN(C(=O)C2(CC2)N)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)C1(N)CC1
• InChI: InChI=1S/C18H31N7O/c1-22-9-11-24(12-10-22)13-15-20-21-16(23(15)2)14-3-7-25(8-4-14)17(26)18(19)5-6-18/h14H,3-13,19H2,1-2H3
• InChIKey: RSPIWEGOONNGGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -6.2856355
• LogD (pH = 7.4): -2.8914933
• Log P: -1.4141502
• Molar Refractivity: 103.0944 cm^3
• Polarizability: 39.25616 Å^3
• Polar Surface Area: 83.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.6
• LOG S: -1.78
• Polar Surface Area: 83.52 Å^2
• Rotatable Bonds: 4