(4S,6R)-6-methyl-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2-sulfanylidene-1,3-diazinane-4-carboxamide

• ChemBase编号: 410572
• 分子式: C11H18N6OS2
• 平均质量: 314.43022
• 单一同位素质量: 314.09835123
• SMILES: n1c([nH]nc1C)SCCNC(=O)[C@H]1NC(=S)N[C@@H](C1)C
• Canonical SMILES: C[C@H]1NC(=S)N[C@@H](C1)C(=O)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C11H18N6OS2/c1-6-5-8(15-10(19)13-6)9(18)12-3-4-20-11-14-7(2)16-17-11/h6,8H,3-5H2,1-2H3,(H,12,18)(H2,13,15,19)(H,14,16,17)/t6-,8+/m1/s1
• InChIKey: SFEFHSMCQRDRFP-SVRRBLITSA-N

名称和登记号

名称

• IUPAC标准名: (4S,6R)-6-methyl-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2-sulfanylidene-1,3-diazinane-4-carboxamide
• IUPAC传统名: (4S,6R)-6-methyl-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-sulfanylidene-1,3-diazinane-4-carboxamide
• 别名: (4S*,6R*)-6-methyl-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-2-thioxohexahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.3575735
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 0.5452765
• LogD (pH = 7.4): 0.50179523
• Log P: 0.5458765
• 摩尔折射率: 84.8012 cm^3
• 极化性: 32.04407 Å^3
• 极化表面积: 94.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: -0.94
• LOG S: -2.0
• 极化表面积: 94.73 Å^2
• 可自由旋转的化学键: 5