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

• ChemBase编号: 194574
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)C)C1c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1c(O)[nH]c(=S)n(c1=O)C
• InChI: InChI=1S/C16H19N3O4S/c1-19-15(21)12(14(20)18-16(19)24)13-9-7-11(23-3)10(22-2)6-8(9)4-5-17-13/h6-7,13,17,20H,4-5H2,1-3H3,(H,18,24)
• InChIKey: OYHJUYUMNLUKSG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250484
• PubChem CID: 3486637

理论计算性质

• Acid pKa: 6.3597465
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.50945073
• LogD (pH = 7.4): 0.25667384
• Log P: 0.26576397
• 摩尔折射率: 103.2181 cm^3
• 极化性: 36.26692 Å^3
• 极化表面积: 83.06 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

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds