(4S,6R)-N-{2-[cyclopentyl(methyl)amino]ethyl}-N,6-dimethyl-2-sulfanylidene-1,3-diazinane-4-carboxamide

• ChemBase ID: 630082
• Molecular Formular: C15H28N4OS
• Molecular Mass: 312.47402
• Monoisotopic Mass: 312.19838254
• SMILES: C1(=S)N[C@H](C(=O)N(CCN(C2CCCC2)C)C)C[C@H](N1)C
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)C(=O)N(CCN(C1CCCC1)C)C
• InChI: InChI=1S/C15H28N4OS/c1-11-10-13(17-15(21)16-11)14(20)19(3)9-8-18(2)12-6-4-5-7-12/h11-13H,4-10H2,1-3H3,(H2,16,17,21)/t11-,13+/m1/s1
• InChIKey: SEEMHZDTCIAHHD-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,6R)-N-{2-[cyclopentyl(methyl)amino]ethyl}-N,6-dimethyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
• IUPAC Traditional name: (4S,6R)-N-{2-[cyclopentyl(methyl)amino]ethyl}-N,6-dimethyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
• Synonyms: (4S*,6R*)-N-{2-[cyclopentyl(methyl)amino]ethyl}-N,6-dimethyl-2-thioxohexahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.023113
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3686295
• LogD (pH = 7.4): -0.9928578
• Log P: 0.98209316
• Molar Refractivity: 90.1199 cm^3
• Polarizability: 35.34253 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.36
• LOG S: -1.79
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5