(4R)-5-benzoyl-4-(3-hydroxyphenyl)-1,6-dimethyl-1,2,3,4-tetrahydropyrimidine-2-thione

• ChemBase编号: 5824
• 分子式: C19H18N2O2S
• 平均质量: 338.42342
• 单一同位素质量: 338.10889883
• SMILES: S=C1N[C@@H](C(=C(N1C)C)C(=O)c1ccccc1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)[C@H]1NC(=S)N(C(=C1C(=O)c1ccccc1)C)C
• InChI: InChI=1S/C19H18N2O2S/c1-12-16(18(23)13-7-4-3-5-8-13)17(20-19(24)21(12)2)14-9-6-10-15(22)11-14/h3-11,17,22H,1-2H3,(H,20,24)/t17-/m1/s1
• InChIKey: JGBBILLMZPWNFU-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-5-benzoyl-4-(3-hydroxyphenyl)-1,6-dimethyl-1,2,3,4-tetrahydropyrimidine-2-thione
• IUPAC传统名: (4R)-5-benzoyl-4-(3-hydroxyphenyl)-1,6-dimethyl-3,4-dihydropyrimidine-2-thione
• 别名: [(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE

登记号

• PubChem SID: 99444669; 160969251
• PubChem CID: 15942673

理论计算性质

JChem

• Acid pKa: 9.38824
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0684297
• LogD (pH = 7.4): 3.064073
• Log P: 3.0684865
• 摩尔折射率: 100.6018 cm^3
• 极化性: 38.217304 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.23
• LOG S: -4.36
• 溶解度: 1.49e-02 g/l

详细说明

DrugBank - DB08198

Drug information: experimental