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

• ChemBase编号: 416991
• 分子式: C14H17N5S
• 平均质量: 287.38328
• 单一同位素质量: 287.12046657
• SMILES: n1c(n[nH]c1C[C@H]1NC(=S)N[C@@H](C1)C)c1ccccc1
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)Cc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C14H17N5S/c1-9-7-11(16-14(20)15-9)8-12-17-13(19-18-12)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H2,15,16,20)(H,17,18,19)/t9-,11+/m1/s1
• InChIKey: WIMGBPZDVFAEEW-KOLCDFICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.756496
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.5106556
• LogD (pH = 7.4): 2.4927402
• Log P: 2.510906
• 摩尔折射率: 94.8239 cm^3
• 极化性: 32.564007 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.95
• LOG S: -1.95
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 3