5-(2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-benzyl-6-hydroxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase编号: 193897
• 分子式: C22H21N3O3S
• 平均质量: 407.48544
• 单一同位素质量: 407.13036255
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)Cc1ccccc1)C1N(C(=O)C)CCc2c1cccc2
• Canonical SMILES: CC(=O)N1CCc2c(C1c1c(O)[nH]c(=S)n(c1=O)Cc1ccccc1)cccc2
• InChI: InChI=1S/C22H21N3O3S/c1-14(26)24-12-11-16-9-5-6-10-17(16)19(24)18-20(27)23-22(29)25(21(18)28)13-15-7-3-2-4-8-15/h2-10,19,27H,11-13H2,1H3,(H,23,29)
• InChIKey: YKUUXYWYCVWXNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-benzyl-6-hydroxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC传统名: 5-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-3-benzyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

登记号

• PubChem SID: 164249807
• PubChem CID: 3570280

理论计算性质

• Acid pKa: 7.273301
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9860013
• LogD (pH = 7.4): 2.6167436
• Log P: 2.9932582
• 摩尔折射率: 124.4702 cm^3
• 极化性: 44.244 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds