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

• ChemBase编号: 194077
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: n1(c(=O)c(c([nH]c1=S)O)C1c2c(CCN1)cccc2)Cc1ccccc1
• Canonical SMILES: Oc1[nH]c(=S)n(c(=O)c1C1NCCc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C20H19N3O2S/c24-18-16(17-15-9-5-4-8-14(15)10-11-21-17)19(25)23(20(26)22-18)12-13-6-2-1-3-7-13/h1-9,17,21,24H,10-12H2,(H,22,26)
• InChIKey: SURLPMFTVQEFQQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249987
• PubChem CID: 3473664

理论计算性质

• Acid pKa: 6.661728
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3501664
• LogD (pH = 7.4): 2.3818345
• Log P: 2.331644
• 摩尔折射率: 114.9043 cm^3
• 极化性: 40.81071 Å^3
• 极化表面积: 64.6 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