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

• ChemBase编号: 601073
• 分子式: C12H21N5S
• 平均质量: 267.39364
• 单一同位素质量: 267.1517667
• SMILES: n1c([nH]nc1CC(C)C)C[C@H]1NC(=S)N[C@@H](C1)C
• Canonical SMILES: CC(Cc1n[nH]c(n1)C[C@@H]1C[C@@H](C)NC(=S)N1)C
• InChI: InChI=1S/C12H21N5S/c1-7(2)4-10-15-11(17-16-10)6-9-5-8(3)13-12(18)14-9/h7-9H,4-6H2,1-3H3,(H2,13,14,18)(H,15,16,17)/t8-,9+/m1/s1
• InChIKey: JMORAAYWIIVULO-BDAKNGLRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.880781
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.0444322
• LogD (pH = 7.4): 2.0309856
• Log P: 2.044706
• 摩尔折射率: 77.8137 cm^3
• 极化性: 29.56714 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: 1.58
• LOG S: -1.49
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 4