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

• ChemBase ID: 458518
• Molecular Formular: C16H25N7OS
• Molecular Mass: 363.481
• Monoisotopic Mass: 363.18412946
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)CN(C)C)C)CC2)c(nc(s1)N)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1sc(nc1C)N)C
• InChI: InChI=1S/C16H25N7OS/c1-10-13(25-16(17)18-10)15(24)23-7-5-11(6-8-23)14-20-19-12(22(14)4)9-21(2)3/h11H,5-9H2,1-4H3,(H2,17,18)
• InChIKey: HDZRISUOBNMZKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.825543
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4399908
• LogD (pH = 7.4): -0.4501198
• Log P: -0.39875084
• Molar Refractivity: 100.8618 cm^3
• Polarizability: 36.73218 Å^3
• Polar Surface Area: 93.17 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: -1.04
• LOG S: -2.27
• Polar Surface Area: 93.17 Å^2