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

• ChemBase编号: 555242
• 分子式: C15H19N5S
• 平均质量: 301.40986
• 单一同位素质量: 301.13611663
• SMILES: n1c([nH]nc1Cc1ccccc1)C[C@H]1NC(=S)N[C@@H](C1)C
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)Cc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C15H19N5S/c1-10-7-12(17-15(21)16-10)9-14-18-13(19-20-14)8-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H2,16,17,21)(H,18,19,20)/t10-,12+/m1/s1
• InChIKey: DGQJTHJFGDDKGF-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (4S,6R)-4-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-6-methyl-1,3-diazinane-2-thione
• IUPAC传统名: (4S,6R)-4-[(5-benzyl-2H-1,2,4-triazol-3-yl)methyl]-6-methyl-1,3-diazinane-2-thione
• 别名: (4S*,6R*)-4-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-6-methyltetrahydropyrimidine-2(1H)-thione

理论计算性质

JChem

• Acid pKa: 8.282137
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.4729123
• LogD (pH = 7.4): 2.4217505
• Log P: 2.4736836
• 摩尔折射率: 88.7591 cm^3
• 极化性: 33.63653 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.69
• LOG S: -1.83
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 4