3-cyclopropyl-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase编号: 194883
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: n1(c(=S)[nH]c(c(c1=O)C1c2cc(c(cc2CCN1)OC)OC)O)C1CC1
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1c(O)[nH]c(=S)n(c1=O)C1CC1
• InChI: InChI=1S/C18H21N3O4S/c1-24-12-7-9-5-6-19-15(11(9)8-13(12)25-2)14-16(22)20-18(26)21(17(14)23)10-3-4-10/h7-8,10,15,19,22H,3-6H2,1-2H3,(H,20,26)
• InChIKey: FBXKAXJVKYGLOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC传统名: 3-cyclopropyl-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

登记号

• PubChem SID: 164250793
• PubChem CID: 3721373

理论计算性质

• Acid pKa: 6.37807
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.042209603
• LogD (pH = 7.4): 0.73584306
• Log P: 0.7447681
• 摩尔折射率: 110.4293 cm^3
• 极化性: 39.219017 Å^3
• 极化表面积: 83.06 Å^2
• 可自由旋转的化学键: 4
• 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