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

• ChemBase编号: 194038
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)CC)C1c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1c(O)[nH]c(=S)n(c1=O)CC
• InChI: InChI=1S/C17H21N3O4S/c1-4-20-16(22)13(15(21)19-17(20)25)14-10-8-12(24-3)11(23-2)7-9(10)5-6-18-14/h7-8,14,18,21H,4-6H2,1-3H3,(H,19,25)
• InChIKey: PHFHLINAMDVXAV-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)-3-ethyl-6-hydroxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC传统名: 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-ethyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

登记号

• PubChem SID: 164249948
• PubChem CID: 3725090

理论计算性质

• Acid pKa: 6.401821
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.14889976
• LogD (pH = 7.4): 0.6507675
• Log P: 0.6556843
• 摩尔折射率: 107.9667 cm^3
• 极化性: 38.1038 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