dimethyl[3-(2-{1-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl}-1H-imidazol-1-yl)propyl]amine

• ChemBase ID: 500708
• Molecular Formular: C18H30N6S
• Molecular Mass: 362.536
• Monoisotopic Mass: 362.22526599
• SMILES: s1c(nnc1C(C)C)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)c1nnc(s1)C(C)C)C
• InChI: InChI=1S/C18H30N6S/c1-14(2)17-20-21-18(25-17)24-11-6-15(7-12-24)16-19-8-13-23(16)10-5-9-22(3)4/h8,13-15H,5-7,9-12H2,1-4H3
• InChIKey: XDFYVVQCLBQWGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[3-(2-{1-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl}-1H-imidazol-1-yl)propyl]amine
• IUPAC Traditional name: (3-{2-[1-(5-isopropyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• Synonyms: (3-{2-[1-(5-isopropyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8870811
• LogD (pH = 7.4): 0.10542198
• Log P: 2.4837499
• Molar Refractivity: 105.9061 cm^3
• Polarizability: 39.286232 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.3
• LOG S: -1.95
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 7