ethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase编号: 3933
• 分子式: C14H16N2O3S
• 平均质量: 292.35344
• 单一同位素质量: 292.08816338
• SMILES: c1c(cc(cc1)O)[C@@H]1NC(=S)NC(=C1C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(c1)O
• InChI: InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)/t12-/m0/s1
• InChIKey: LOBCDGHHHHGHFA-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC传统名: @monastrol
• 别名: Monastrol

登记号

• PubChem SID: 160967368; 46508959
• PubChem CID: 794323

理论计算性质

JChem

• Acid pKa: 9.374903
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.8265488
• LogD (pH = 7.4): 1.8220702
• Log P: 1.8266066
• 摩尔折射率: 81.4057 cm^3
• 极化性: 31.166754 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.11
• LOG S: -3.69
• 溶解度: 6.03e-02 g/l

详细说明

DrugBank - DB04331

Drug information: experimental