(4S,6R)-4-[4-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-6-methyl-1,3-diazinane-2-thione

• ChemBase ID: 347797
• Molecular Formular: C21H27N5OS
• Molecular Mass: 397.53698
• Monoisotopic Mass: 397.19363151
• SMILES: C1(=S)N[C@H](C(=O)N2CCC(c3c(cn[nH]3)Cc3ccccc3)CC2)C[C@H](N1)C
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)C(=O)N1CCC(CC1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C21H27N5OS/c1-14-11-18(24-21(28)23-14)20(27)26-9-7-16(8-10-26)19-17(13-22-25-19)12-15-5-3-2-4-6-15/h2-6,13-14,16,18H,7-12H2,1H3,(H,22,25)(H2,23,24,28)/t14-,18+/m1/s1
• InChIKey: YDRRJMXEXNEATF-KDOFPFPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,6R)-4-[4-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-6-methyl-1,3-diazinane-2-thione
• IUPAC Traditional name: (4S,6R)-4-[4-(4-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-6-methyl-1,3-diazinane-2-thione
• Synonyms: (4S*,6R*)-4-{[4-(4-benzyl-1H-pyrazol-5-yl)-1-piperidinyl]carbonyl}-6-methyltetrahydro-2(1H)-pyrimidinethione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.960161
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.11784
• LogD (pH = 7.4): 2.1179597
• Log P: 2.1179614
• Molar Refractivity: 115.8523 cm^3
• Polarizability: 44.209236 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 1.83
• LOG S: -5.14
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 4